6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
Cat. No. B8682674
M. Wt: 247.79 g/mol
InChI Key: YLOYRMPMRZXEMW-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
Patent
US06727367B2
Procedure details
4,2 g of (±)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole was dissolved in 15 mL of hot methanol and 1.65 mL of 36% hydrochloric acid was added. The obtained suspension was stirred, cooled and precipitated solid was filtered off. The cake was washed with cold methanol and air-dried to give 4.2 g of product with m.p. 273-282° C.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1.[ClH:15]>CO>[ClH:15].[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1 |f:3.4|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
NC=1SC2=C(N1)CCC(C2)NCCC
|
|
Name
|
|
|
Quantity
|
15 mL
|
|
Type
|
solvent
|
|
Smiles
|
CO
|
Step Two
|
Name
|
|
|
Quantity
|
1.65 mL
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
Conditions
Stirring
|
Type
|
CUSTOM
|
|
Details
|
The obtained suspension was stirred
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
cooled
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
precipitated solid
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
was filtered off
|
WASH
|
Type
|
WASH
|
|
Details
|
The cake was washed with cold methanol
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
air-dried
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cl.NC=1SC2=C(N1)CCC(C2)NCCC
|
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
US06727367B2
Procedure details
4,2 g of (±)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole was dissolved in 15 mL of hot methanol and 1.65 mL of 36% hydrochloric acid was added. The obtained suspension was stirred, cooled and precipitated solid was filtered off. The cake was washed with cold methanol and air-dried to give 4.2 g of product with m.p. 273-282° C.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1.[ClH:15]>CO>[ClH:15].[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1 |f:3.4|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
NC=1SC2=C(N1)CCC(C2)NCCC
|
|
Name
|
|
|
Quantity
|
15 mL
|
|
Type
|
solvent
|
|
Smiles
|
CO
|
Step Two
|
Name
|
|
|
Quantity
|
1.65 mL
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
Conditions
Stirring
|
Type
|
CUSTOM
|
|
Details
|
The obtained suspension was stirred
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
cooled
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
precipitated solid
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
was filtered off
|
WASH
|
Type
|
WASH
|
|
Details
|
The cake was washed with cold methanol
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
air-dried
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cl.NC=1SC2=C(N1)CCC(C2)NCCC
|
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
US06727367B2
Procedure details
4,2 g of (±)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole was dissolved in 15 mL of hot methanol and 1.65 mL of 36% hydrochloric acid was added. The obtained suspension was stirred, cooled and precipitated solid was filtered off. The cake was washed with cold methanol and air-dried to give 4.2 g of product with m.p. 273-282° C.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1.[ClH:15]>CO>[ClH:15].[NH2:1][C:2]1[S:3][C:4]2[CH2:10][CH:9]([NH:11][CH2:12][CH2:13][CH3:14])[CH2:8][CH2:7][C:5]=2[N:6]=1 |f:3.4|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
NC=1SC2=C(N1)CCC(C2)NCCC
|
|
Name
|
|
|
Quantity
|
15 mL
|
|
Type
|
solvent
|
|
Smiles
|
CO
|
Step Two
|
Name
|
|
|
Quantity
|
1.65 mL
|
|
Type
|
reactant
|
|
Smiles
|
Cl
|
Conditions
Stirring
|
Type
|
CUSTOM
|
|
Details
|
The obtained suspension was stirred
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
cooled
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
precipitated solid
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
was filtered off
|
WASH
|
Type
|
WASH
|
|
Details
|
The cake was washed with cold methanol
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
air-dried
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
Cl.NC=1SC2=C(N1)CCC(C2)NCCC
|
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. |
