N-Nitrosoguvacoline
Basic information
- CAS
55557-02-3- Standard SMILES
COC(=O)C1=CCCN(N=O)C1- InChIKey
NXEUEKXJAAVKCT-UHFFFAOYSA-N- Molecular formula
- C7H10N2O3
- Average molar mass
- 170.17 g/mol
- Monoisotopic mass
- 170.06914219
Overview
N-Nitrosoguvacoline is a citraconoyl group.
Names & identifiers
- Preferred name
- N-Nitrosoguvacoline
- IUPAC
- methyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate
- English name
- N-Nitrosoguvacoline
- Molecular formula
- C7H10N2O3
- Molecular weight
- 170.17
Names & synonyms
N-NITROSOGUVACOLINE55557-02-3NitrosoguvacolineDT8D8H2TX8DTXSID60210383-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-nitroso-, methyl esterRefChem:164006DTXCID201038N-Nitroso Guvacolinemethyl 1-nitroso-1,2,5,6-tetrahydropyridine-3-carboxylatemethyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate1-Nitroso-1,2,5,6-tetrahydronicotinic acid methyl ester
Show more names
1-nitroso-1,2,5,6-tetrahydronicotinicacidmethylester1,2,5,6-tetrahydro-1-nitroso-nicotinicacimethylester1,2,5,6-tetrahydro-1-nitroso-3-pyridinecarboxylicacimethylester1-Nitroso-1,2,5,6-tetrahydropyridine-3-carboxylic acid methyl ester
Nicotinic acid, 1,2,5,6-tetrahydro-1-nitroso-, methyl esterCCRIS 3050BRN 0391077NXEUEKXJAAVKCT-UHFFFAOYSA-NNitrosoguvacoline, N-1,2,5,6-Tetrahydro-1-nitroso-3-pyridinecarboxylic Acid Methyl EsterUNII-DT8D8H2TX8CHEMBL165231
Database identifiers
- CAS
55557-02-3- PubChem CID
- 62103
- DTXSID
DTXSID6021038- ChEMBL
CHEMBL165231- ChEBI
CHEBI:82512- UNII
- DT8D8H2TX8
- EC Number
- 892-562-6
- Nikkaji
- J125.706D
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
Physicochemical properties
- Boiling point
- 95 · 95-100°[email protected]
- Density
- 1.3173 · 1.3173 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- -5.56 · -5.56±0.40(Predicted)
- color
- Pale Yellow to Orange
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 D8H2TX8 · DT8D8H2TX8
- IARC
- 3 · 3 (Vol. Sup 7, 85) 2004
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Carcinogen Classification
N-Nitrosoguvacoline
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
2004
2003
Safety data
- Toxicity
- mma-sat 10 mg/plate MUREAV 111,135,83
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesFormed by nitrosation of arecoline. [ChemIDplus] Has been found in the saliva of betel-quid chewers; [IARC]
Applications
UsesAn standard for the determination fo Nitrosamine in tobacco smoke
UsesN-Nitrosoguvacoline (NG), one of the N-nitrosation products of arecoline, is the only one N-nitrosamine found in Taiwanese betel quid chewing saliva. It is used as a standard for the determination of Nitrosamine in tobacco smoke.
Additional notes
DefinitionChEBI: N-Nitrosoguvacoline is a citraconoyl group.
Suppliers
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Compound notes
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