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Chemical structure of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

GC46607

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Also known as N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone is a potent tobacco-specific carcinogen primarily found in tobacco products· It has a high affinity for α7 nicotinic acetylcholine receptors (α7 nAChR), with EC50 values of 0·03μM in small cell lung carcinoma (SCLCs) and 0·005μM in pulmonary neuroendocrine cells (PNECs)

ChemicalCAS64091-91-4MW207.2FormulaC10H13N3O2
CAS number
64091-91-4
Molecular weight
207.2
Formula
C10H13N3O2
Solubility
DMF： 30 mg/ml, DMSO： 25 mg/ml, Ethanol： 25 mg/ml,
InChIKey
FLAQQSHRLBFIEZ-UHFFFAOYSA-N
Catalogue number
GC46607
Brand
GLPBIO
Computed properties PubChem CID 47289 · XLogP 0.8 · TPSA 62.6 Ų · H-bond donors 0
XLogP
0.8
TPSA
62.6 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
15

SMILES CN(CCCC(=O)C1=CN=CC=C1)N=O

Computed descriptors from PubChem (CID 47289), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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