Patent
US05952316
Procedure details
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol (7 g) was dissolved in ethanol (50 ml) and a 1 N hydrochloric acid/ether solution (50 ml) was added thereto. The solvent was distilled away and the resultant crystals were recrystallized from ethanol to give 4.2 g of the subject compound.
Quantity
7 g
Type
reactant
Reaction Step One
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Reaction Step Two
Name
Identifiers
|
REACTION_CXSMILES
|
[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4].[ClH:23].CCOCC>C(O)C>[ClH:23].[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4] |f:1.2,4.5|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
7 g
|
|
Type
|
reactant
|
|
Smiles
|
NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
|
|
Name
|
|
|
Quantity
|
50 mL
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Step Two
|
Name
|
hydrochloric acid ether
|
|
Quantity
|
50 mL
|
|
Type
|
reactant
|
|
Smiles
|
Cl.CCOCC
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
DISTILLATION
|
Type
|
DISTILLATION
|
|
Details
|
The solvent was distilled away
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
the resultant crystals were recrystallized from ethanol
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cl.NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 4.2 g |
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Patent
US05952316
Procedure details
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol (7 g) was dissolved in ethanol (50 ml) and a 1 N hydrochloric acid/ether solution (50 ml) was added thereto. The solvent was distilled away and the resultant crystals were recrystallized from ethanol to give 4.2 g of the subject compound.
Quantity
7 g
Type
reactant
Reaction Step One
Name
hydrochloric acid ether
Quantity
50 mL
Type
reactant
Reaction Step Two
Name
Identifiers
|
REACTION_CXSMILES
|
[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4].[ClH:23].CCOCC>C(O)C>[ClH:23].[NH2:1][C:2]([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[CH:11][CH:10]=1)([CH2:5][OH:6])[CH2:3][OH:4] |f:1.2,4.5|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
7 g
|
|
Type
|
reactant
|
|
Smiles
|
NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
|
|
Name
|
|
|
Quantity
|
50 mL
|
|
Type
|
solvent
|
|
Smiles
|
C(C)O
|
Step Two
|
Name
|
hydrochloric acid ether
|
|
Quantity
|
50 mL
|
|
Type
|
reactant
|
|
Smiles
|
Cl.CCOCC
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
DISTILLATION
|
Type
|
DISTILLATION
|
|
Details
|
The solvent was distilled away
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
the resultant crystals were recrystallized from ethanol
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cl.NC(CO)(CO)CCC1=CC=C(C=C1)CCCCCCCC
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 4.2 g |
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
