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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
US07455827B2

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 %.
Quantity
0.096 mol
Type
reactant
Reaction Step One
Name
Quantity
5.556 mol
Type
reactant
Reaction Step One
Name
Quantity
0.0115 mol
Type
catalyst
Reaction Step Two

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].[OH2:9]>O=[Mn]=O>[C:1]([NH2:2])(=[O:9])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1

Inputs

Step One
Name
Quantity
0.096 mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Name
Quantity
5.556 mol
Type
reactant
Smiles
O
Step Two
Name
Quantity
0.0115 mol
Type
catalyst
Smiles
O=[Mn]=O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
105 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
was added to this
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled
FILTRATION
Type
FILTRATION
Details
filtered
CUSTOM
Type
CUSTOM
Details
The filtrate was evaporated in dryness

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.095 mol
YIELD: CALCULATEDPERCENTYIELD 99%

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
US07455827B2

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 %.
Quantity
0.096 mol
Type
reactant
Reaction Step One
Name
Quantity
5.556 mol
Type
reactant
Reaction Step One
Name
Quantity
0.0115 mol
Type
catalyst
Reaction Step Two

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].[OH2:9]>O=[Mn]=O>[C:1]([NH2:2])(=[O:9])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1

Inputs

Step One
Name
Quantity
0.096 mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Name
Quantity
5.556 mol
Type
reactant
Smiles
O
Step Two
Name
Quantity
0.0115 mol
Type
catalyst
Smiles
O=[Mn]=O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
105 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
was added to this
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled
FILTRATION
Type
FILTRATION
Details
filtered
CUSTOM
Type
CUSTOM
Details
The filtrate was evaporated in dryness

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.095 mol
YIELD: CALCULATEDPERCENTYIELD 99%

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
US07455827B2

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 %.
Quantity
0.096 mol
Type
reactant
Reaction Step One
Name
Quantity
5.556 mol
Type
reactant
Reaction Step One
Name
Quantity
0.0115 mol
Type
catalyst
Reaction Step Two

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].[OH2:9]>O=[Mn]=O>[C:1]([NH2:2])(=[O:9])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1

Inputs

Step One
Name
Quantity
0.096 mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Name
Quantity
5.556 mol
Type
reactant
Smiles
O
Step Two
Name
Quantity
0.0115 mol
Type
catalyst
Smiles
O=[Mn]=O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
105 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
was added to this
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled
FILTRATION
Type
FILTRATION
Details
filtered
CUSTOM
Type
CUSTOM
Details
The filtrate was evaporated in dryness

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.095 mol
YIELD: CALCULATEDPERCENTYIELD 99%

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
US07455827B2

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 %.
Quantity
0.096 mol
Type
reactant
Reaction Step One
Name
Quantity
5.556 mol
Type
reactant
Reaction Step One
Name
Quantity
0.0115 mol
Type
catalyst
Reaction Step Two

Identifiers

REACTION_CXSMILES
[C:1]([C:3]1[CH:4]=[N:5][CH:6]=[CH:7][CH:8]=1)#[N:2].[OH2:9]>O=[Mn]=O>[C:1]([NH2:2])(=[O:9])[C:3]1[CH:8]=[CH:7][CH:6]=[N:5][CH:4]=1

Inputs

Step One
Name
Quantity
0.096 mol
Type
reactant
Smiles
C(#N)C=1C=NC=CC1
Name
Quantity
5.556 mol
Type
reactant
Smiles
O
Step Two
Name
Quantity
0.0115 mol
Type
catalyst
Smiles
O=[Mn]=O

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
105 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
was added to this
TEMPERATURE
Type
TEMPERATURE
Details
The reaction mixture was cooled
FILTRATION
Type
FILTRATION
Details
filtered
CUSTOM
Type
CUSTOM
Details
The filtrate was evaporated in dryness

Outcomes

Product
Name
Type
product
Smiles
C(C1=CN=CC=C1)(=O)N
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.095 mol
YIELD: CALCULATEDPERCENTYIELD 99%

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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