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molecular formula C6H6N2O B157529 (Carbonyl-14C)nicotinamide CAS No. 10119-18-3

(Carbonyl-14C)nicotinamide

Cat. No. B157529
M. Wt: 124.12 g/mol
InChI Key: DFPAKSUCGFBDDF-ZQBYOMGUSA-N
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Patent
US07741097B2

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.
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
Yield
97.3%

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].P([O-])([O-])([O-])=[O:10].[K+].[K+].[K+]>>[C:1]([NH2:2])(=[O:10])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1 |f:1.2.3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Step Two
Name
potassium phosphate
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(=O)([O-])([O-])[O-].[K+].[K+].[K+]
Step Three
Name
mixture
Quantity
30 mL
Type
solvent
Smiles

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
cells (dry weight 2.3 mg)
CUSTOM
Type
CUSTOM
Details
During the reaction, 3-cyanopyridine (500 mM)
ADDITION
Type
ADDITION
Details
was added 7 times as soon as it
CUSTOM
Type
CUSTOM
Details
was consumed
ADDITION
Type
ADDITION
Details
In this manner, 4.0 M 3-cyanopyridine was added in the course of 15 h
Duration
15 h

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: MOLARITY
YIELD: PERCENTYIELD 97.3%

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
US07741097B2

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.
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
Yield
97.3%

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].P([O-])([O-])([O-])=[O:10].[K+].[K+].[K+]>>[C:1]([NH2:2])(=[O:10])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1 |f:1.2.3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Step Two
Name
potassium phosphate
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(=O)([O-])([O-])[O-].[K+].[K+].[K+]
Step Three
Name
mixture
Quantity
30 mL
Type
solvent
Smiles

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
cells (dry weight 2.3 mg)
CUSTOM
Type
CUSTOM
Details
During the reaction, 3-cyanopyridine (500 mM)
ADDITION
Type
ADDITION
Details
was added 7 times as soon as it
CUSTOM
Type
CUSTOM
Details
was consumed
ADDITION
Type
ADDITION
Details
In this manner, 4.0 M 3-cyanopyridine was added in the course of 15 h
Duration
15 h

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: MOLARITY
YIELD: PERCENTYIELD 97.3%

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
US07741097B2

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.
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
Yield
97.3%

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].P([O-])([O-])([O-])=[O:10].[K+].[K+].[K+]>>[C:1]([NH2:2])(=[O:10])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1 |f:1.2.3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Step Two
Name
potassium phosphate
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(=O)([O-])([O-])[O-].[K+].[K+].[K+]
Step Three
Name
mixture
Quantity
30 mL
Type
solvent
Smiles

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
cells (dry weight 2.3 mg)
CUSTOM
Type
CUSTOM
Details
During the reaction, 3-cyanopyridine (500 mM)
ADDITION
Type
ADDITION
Details
was added 7 times as soon as it
CUSTOM
Type
CUSTOM
Details
was consumed
ADDITION
Type
ADDITION
Details
In this manner, 4.0 M 3-cyanopyridine was added in the course of 15 h
Duration
15 h

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: MOLARITY
YIELD: PERCENTYIELD 97.3%

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
US07741097B2

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.
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
Yield
97.3%

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].P([O-])([O-])([O-])=[O:10].[K+].[K+].[K+]>>[C:1]([NH2:2])(=[O:10])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1 |f:1.2.3.4|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Step Two
Name
potassium phosphate
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(=O)([O-])([O-])[O-].[K+].[K+].[K+]
Step Three
Name
mixture
Quantity
30 mL
Type
solvent
Smiles

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
cells (dry weight 2.3 mg)
CUSTOM
Type
CUSTOM
Details
During the reaction, 3-cyanopyridine (500 mM)
ADDITION
Type
ADDITION
Details
was added 7 times as soon as it
CUSTOM
Type
CUSTOM
Details
was consumed
ADDITION
Type
ADDITION
Details
In this manner, 4.0 M 3-cyanopyridine was added in the course of 15 h
Duration
15 h

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: MOLARITY
YIELD: PERCENTYIELD 97.3%

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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