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molecular formula C10H18ClN3S B8682674 6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

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.
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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
Quantity
15 mL
Type
solvent
Reaction Step One
Quantity
1.65 mL
Type
reactant
Reaction Step Two

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
Quantity
15 mL
Type
solvent
Reaction Step One
Quantity
1.65 mL
Type
reactant
Reaction Step Two

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
Quantity
15 mL
Type
solvent
Reaction Step One
Quantity
1.65 mL
Type
reactant
Reaction Step Two

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.
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