4-(Methylnitrosamino)-4-(3-pyridyl)butanal
Basic information
- CAS
64091-90-3- Standard SMILES
CN(N=O)C(CCC=O)c1cccnc1- InChIKey
FRJHUNPWTKLYGL-UHFFFAOYSA-N- Molecular formula
- C10H13N3O2
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.10077667
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(Methylnitrosamino)-4-(3-pyridyl)butanal
- IUPAC
- N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide
- English name
- 4-(methylnitrosamino)-4-(3-pyridyl)butanal
- Molecular formula
- C10H13N3O2
- Molecular weight
- 207.23
Names & synonyms
64091-90-34-(METHYLNITROSAMINO)-4-(3-PYRIDYL)BUTANAL3-Pyridinebutanal, gamma-(methylnitrosoamino)-921VK962LTgamma-(Methylnitrosamino)-3-pyridinebutyraldehydeDTXSID00897139RefChem:97491DTXCID0013265664-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)butanalN-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amideBRN 0396208UNII-921VK962LT
Show more names
γ-(MethylnitrosoaMino)--(Methylnitrosoamino)-3-pyridinebutanal3-Pyridinebutanal, γ-(methylnitrosoamino)-4-(N-NITROSOMETHYLAMINO)-4-(3-PYRIDYL)BUTANAL4-(Methylnitrosoamino)-4-(3-pyridyl)-1-butanone4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANAL4-(N-NITROSOMETHYLAMINO)-4-(3-PYRIDYL)-1-BUTANAL4-(N-Methyl-N-nitrosoamino)-4-(3-pyridyl)butanal
4-(N-Nitroso-N-methylamino)-4-(3-pyridyl)butanal3-Pyridinebutanal, .gamma.-(methylnitrosoamino)-4-(N-Methyl-M-nitrosamino)-4-(3-pyridyl)butanal4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)-1-butanalButanal, 4-(N-methyl-N-nitrosamino)-4-(3-pyridyl)-SCHEMBL1085890SCHEMBL31115700AKOS030255787
Database identifiers
- CAS
64091-90-3- PubChem CID
- 62228
- DTXSID
DTXSID00897139- UNII
- 921VK962LT
- Nikkaji
- J70.051G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 346.25 °C · 346.25°C (rough estimate)
- Density
- 1.1933 · 1.1933 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- color
- Pale Yellow to Brown
- Stability
- Hygroscopic
- FDA UNII
- 921 VK962LT · 921VK962LT
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA) has known thirdhand smoke metabolites that include 4-Oxo-4-(3-pyridyl)-butanoic acid (OPBA) and 4-hydroxy-4-(3-pyridyl)-butanoic acid (HPBA).
Applications
UsesA tobacco smoke-derived nitrosamine which is activated by multiple human cytochrome P 450s including the polymorphic human cytochrome P 4502D6.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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