IUPAC Name	pyridine-3-carboxamide	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

InChI	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

InChI Key	DFPAKSUCGFBDDF-UHFFFAOYSA-N	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Canonical SMILES	C1=CC(=CN=C1)C(=O)N	Source
Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

Molecular Formula	C6H6N2O	Source
Record name	NICOTINAMIDE
Source	CAMEO Chemicals
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Record name	NICOTINAMIDE
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Record name	nicotinamide
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URL	https://en.wikipedia.org/wiki/Nicotinamide
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Source	PubChem
URL	https://pubchem.ncbi.nlm.nih.gov
Description	Data deposited in or computed by PubChem

DSSTOX Substance ID	DTXSID2020929	Source
Record name	Niacinamide
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Molecular Weight	122.12 g/mol	Source
Source	PubChem
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Physical Description	Nicotinamide is a white powder. (NTP, 1992), Dry Powder; Other Solid, Colorless needles or white crystalline powder. Bitter taste., Solid, WHITE CRYSTALLINE POWDER.	Source
Record name	NICOTINAMIDE
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Record name	3-Pyridinecarboxamide
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Record name	Nicotinamide
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Record name	Niacinamide
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Record name	NICOTINAMIDE
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Boiling Point	302 to 320 °F at 760 mmHg (NTP, 1992), BP: 157 °C at 5X10-4 atm, BP: 150-160 at 0.67 Pa. Sublimation range 80-100 °C	Source
Record name	NICOTINAMIDE
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Record name	Nicotinamide
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Record name	Nicotinamide
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Flash Point	182 °C	Source
Record name	NICOTINAMIDE
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Solubility	2.8 [ug/mL] (The mean of the results at pH 7.4), greater than or equal to 100 mg/mL at 70 °F (NTP, 1992), In water, 5X10+5 mg/L at 25 °C, Very soluble in water; 1 g is soluble in 1 mL water, 1 g dissolves in about 1 mL water, in 10 mL glycerol, in about 1.5 mL alcohol, Soluble in butanol, chloroform, For more Solubility (Complete) data for Nicotinamide (6 total), please visit the HSDB record page., 500 mg/mL at 25 °C, Solubility in water, g/100ml at 20 °C: 100 (very good)	Source
Record name	SID8139965
Source	Burnham Center for Chemical Genomics
URL	https://pubchem.ncbi.nlm.nih.gov/bioassay/1996#section=Data-Table
Description	Aqueous solubility in buffer at pH 7.4

Record name	NICOTINAMIDE
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Record name	Nicotinamide
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Record name	Nicotinamide
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Record name	Niacinamide
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Record name	NICOTINAMIDE
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Density	1.4 (NTP, 1992) - Denser than water; will sink, 1.400 g/cu cm at 25 °C, Specific heat = solid, 55 °C: 1.30 kJ/kg; heat of solution in water: -148 kJ/kg; heat of fusion: 381 kJ/kg; density of melt, at 150 °C: 1.19 g/cu cm, 1.4 g/cm³	Source
Record name	NICOTINAMIDE
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Record name	Nicotinamide
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Record name	NICOTINAMIDE
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Vapor Density	Relative vapor density (air = 1): 4.2	Source
Record name	NICOTINAMIDE
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Vapor Pressure	Vapor pressure, kPa at 35 °C: 3.1	Source
Record name	NICOTINAMIDE
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Color/Form	White, powder, needles from benzene, Colorless crystalline solid, White, crystalline powder, Colorless needles
CAS No.	98-92-0	Source
Record name	NICOTINAMIDE
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Record name	Nicotinamide
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Record name	Niacinamide [USP]
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Record name	Nicotinamide
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Record name	niacinamide
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Record name	nicotinamide
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Record name	3-Pyridinecarboxamide
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Record name	Niacinamide
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Record name	Nicotinamide
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Record name	NIACINAMIDE
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Record name	Nicotinamide
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Record name	Niacinamide
Source	Human Metabolome Database (HMDB)
URL	http://www.hmdb.ca/metabolites/HMDB0001406
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Record name	NICOTINAMIDE
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Melting Point	264 to 268 °F (NTP, 1992), 128.8 °C, 130 °C, 127-131 °C	Source
Record name	NICOTINAMIDE
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Record name	Nicotinamide
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Record name	Nicotinamide
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URL	https://pubchem.ncbi.nlm.nih.gov/source/hsdb/1237
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Record name	Niacinamide
Source	Human Metabolome Database (HMDB)
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Record name	NICOTINAMIDE
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Synthesis routes and methods I

Procedure details

The reaction was carried out in a reaction mixture (30 ml), comprising 500 mM 3-cyanopyridine, 40 mM potassium phosphate buffer (pH 7.0) and resting cells (dry weight 2.3 mg). During the reaction, 3-cyanopyridine (500 mM) was added 7 times as soon as it was consumed. In this manner, 4.0 M 3-cyanopyridine was added in the course of 15 h and 3.89 M (475 g/l) nicotinamide was formed, corresponding to a yield of 97.3%. Nicotinic acid was not formed.

Name

3-cyanopyridine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

potassium phosphate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Two

[Compound]

Name

mixture

Quantity

30 mL

Type

solvent

Reaction Step Three

Name

nicotinamide

Yield

97.3%

Details

Synthesis routes and methods II

Procedure details

High performance liquid chromatography was used to detect Nampt reaction products. HPLC was performed with Waters 515 pumps and a 2487 detector (Waters, Mass.) with a Supelco LC-18-T column (15 cm×4.6 cm; Supelco, Pa.). The Nampt reaction was conducted at 37° C. for 15 min in 500 μl of reaction buffer (50 mM Tris-HCl [pH 7.5], 10 mM MgCl2, 50 mM nicotinamide, 0.2 mM PRPP) with 50 μg of the recombinant Nampt protein. The reaction was terminated by adding 125 μl of 1 M HClO4. Protein was then precipitated at 18,000 g, and 500 μl of the supernatant was neutralized with 40 μl of 3 M K2CO3. After centrifugation, 100 μl of sample was mixed with 400 μl of Buffer A (50 mM K2PO4/KHPO4, pH 7.0) and loaded into the HPLC system. The products from Nampt reaction were monitored by absorbance at 261 nm. Results of HPLC detection of Nampt reaction products showed that the mouse Nampt produced nicotinamide mononucleotide (NMN) from nicotinamide and PRPP (see, e.g., FIG. 4D). Nampt failed to catalyze the synthesis of nicotinic acid mononucleotide (NaMN) from nicotinic acid and PRPP (see, e.g., FIGS. 13A and 13B), confirming the substrate specificity of this enzyme. In isolated reactions, it was also confirmed that Nmnat catalyzed the synthesis of NAD from NMN and ATP.

Name

Tris-HCl

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

MgCl2

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

nicotinamide

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

PRPP

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

nicotinamide mononucleotide

Name

nicotinamide

Name

PRPP

Details

Synthesis routes and methods III

Procedure details

0.096 mole of 3-cyanopyridine was dissolved in 5.556 mole of water and 0.0115 mole of MnO2, prepared by above method, was added to this. The mixture was refluxed at 105° C. for 8 hrs. The reaction mixture was cooled and filtered. The filtrate was evaporated in dryness to get solid nicotinamide 0.095 mole. Yield of isonicotinamide was 98.9 mole %.

Name

3-cyanopyridine

Quantity

0.096 mol

Type

reactant

Reaction Step One

Name

water

Quantity

5.556 mol

Type

reactant

Reaction Step One

Name

MnO2

Quantity

0.0115 mol

Type

catalyst

Reaction Step Two

Name

nicotinamide

Details

Synthesis routes and methods IV

Procedure details

In this Example a USP grade nicotinamide product was recovered from a crude nicotinamide product medium. The crude contained 39.7% nicotinamide, 2.15% sodium nicotinate and 0.14% 3-cyanopyridine. These and all other percentages given in this Example are percentages by weight unless indicated otherwise. The total sodium content of the medium was 0.38%. On a dry basis, the reaction crude contained 93.7% nicotinamide, 5.07% sodium nicotinate, 0.33% 3-cyanopyridine, and 0.9% total sodium. Cation and weak base resins were utilized in the recovery process. The cation exchange resin was Dowex Marathon C, a sulfonated copolymer of styrene and divinylbenzene (gel form). The weak base resin was Dowex Marathon WBA, a dimethylamine-functionalized chloromethylated copolymer of styrene and divinylbenzene (macroporous form with a monodisperse size distribution). After washing with deionized water, these resins were loaded into columns each having an inner diameter of 15 mm and a height of 30 cm, leaving about 1.5 inches head space at the top of the columns. The reaction crude was then successively treated over the cation-exchange resin (at 28 ml/min), the weak base resin (20 ml/min), the cation-exchange resin (28 ml/min), and the weak base resin (20 ml/min). The cation-exchange resin was regenerated after every ten bed volumes of reaction crude, by a cycle that included a water wash (20 ml/min, 1.25 bed volumes), a 12% sulfuric acid strip (7 ml/min, 1 bed volume), and another water wash (20 ml/min, 1.25 bed volumes). The weak base resin was regenerated after every five bed volumes of reaction crude, by a cycle including a water wash (20 ml/min, 1.6 bed volumes), a 4% sodium hydroxide strip (20 ml/min, 1 bed volume), and another water wash (2.6 bed volumes). The feeds were analyzed by HPLC after the first pass cation-exchange and weak base, and second pass cation-exchange and weak base. Typical results from such experiments are presented in Table 1 below, top. The lower section of Table 1 gives a typical product analysis on a water free basis. The extreme right hand column of Table 1 sets out the results of an analysis of the product after recovery by evaporation (no crystallization performed). As can be seen, this processing reduced the 0.9% initial sodium to an undetectable level, and the initial 5.07% nicotinate to 0.13% (as nicotinic acid) on a dry weight basis, providing a USP grade nicotinamide.

Name

sodium nicotinate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step One

Name

3-cyanopyridine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Two

Name

sodium

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Three

Name

styrene

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Four

Name

divinylbenzene

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Five

Name

dimethylamine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Six

Name

styrene

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Seven

Name

divinylbenzene

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Eight

Name

water

Quantity

0 (± 1) mol

Type

solvent

Reaction Step Nine

Name

water

Quantity

0 (± 1) mol

Type

solvent

Reaction Step Ten

Name

water

Quantity

0 (± 1) mol

Type

solvent

Reaction Step Eleven

Name

nicotinamide

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Twelve

Name

nicotinamide

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Thirteen

Name

nicotinamide

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Fourteen

Name

sodium nicotinate

Quantity

0 (± 1) mol

Type

reactant

Reaction Step Fifteen

Name

3-cyanopyridine

Quantity

0 (± 1) mol

Type

reactant

Reaction Step 16

Name

sodium

Quantity

0 (± 1) mol

Type

reactant

Reaction Step 17

Name

nicotinamide

Quantity

0 (± 1) mol

Type

reactant

Reaction Step 18

Name

nicotinate

Yield

5.07%

Name

nicotinic acid

Name

nicotinamide

Details

Retrosynthesis Analysis

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Strategy Settings

Precursor scoring	Relevance Heuristic
Min. plausibility	0.01
Model	Template_relevance
Template Set	Pistachio/Bkms_metabolic/Pistachio_ringbreaker/Reaxys/Reaxys_biocatalysis
Top-N result to add to graph	6

Feasible Synthetic Routes

Reactant of Route 1

Nicotinamide

Reactant of Route 2

Nicotinamide

Reactant of Route 3

Nicotinamide

Reactant of Route 4

Nicotinamide

Reactant of Route 5

Nicotinamide

Reactant of Route 6

Nicotinamide

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