4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
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CAS No:
76014-81-8
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Formula:
C10H15N3O2
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Chemical Name:
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
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Synonyms:
3-Pyridinemethanol,α-[3-(methylnitrosoamino)propyl]-;α-[3-(Methylnitrosoamino)propyl]-3-pyridinemethanol;4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)butan-1-ol;4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol;Racemic 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol;Racemic NNAL;(±)-NNAL;NNAL;4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol;148507-86-2
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CAS No:
Description
Oil
4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol is a member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers. It has a role as a biomarker, a human urinary metabolite and a carcinogenic agent. It is a member of pyridines, a nitrosamine and a secondary alcohol. It derives from a 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol Basic Attributes
209.245
209.24
200-659-6
DTXSID8020880
Safety Information
UN1230 - class 3 - PG 2 - Methanol, solution
3
11-23/24/25-39/23/24/25
7-16-36/37-45
UT5014750
F,T
Drug Information
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK).|4-(methylnitrosamino)-1-(3- pyridyl)-1-butanol has known human metabolites that include (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[3-[1-hydroxy-4-[methyl(nitroso)amino]butyl]pyridin-1-ium-1-yl]oxane-2-carboxylic acid.
4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol Use and Manufacturing
A metabolite of NNK (Cat. #M325750), a tobacco-specific nitrosamine
Computed Properties
Molecular Weight:209.24
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:209.116426730
Monoisotopic Mass:209.116426730
Topological Polar Surface Area:65.8
Heavy Atom Count:15
Complexity:190
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
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