CAS 76014-83-0 | 1,4-Butanediol,1-(3-pyridinyl)- | CAS Number 76014-83-0

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76014-83-0 | 1,4-Butanediol,1-(3-pyridinyl)-

CAS No: 76014-83-0 Catalog No: AG005GIV MDL No:

Product Description

Catalog Number:

AG005GIV

Chemical Name:

1,4-Butanediol,1-(3-pyridinyl)-

CAS Number:

76014-83-0

Molecular Formula:

C9H13NO2

Molecular Weight:

167.2050

IUPAC Name:

1-pyridin-3-ylbutane-1,4-diol

InChI:

InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2

InChI Key:

RGJHRVMTLGLFPX-UHFFFAOYSA-N

SMILES:

OCCCC(c1cccnc1)O

Properties

Complexity:

119

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

167.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

167.208g/mol

Monoisotopic Mass:

167.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

53.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
In vivo and in vitro metabolism of tobacco-specific nitrosamine, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), by the freshwater planarian, Dugesia japonica.	Chemosphere 20120601
Acute and subacute effects of tobacco alkaloids, tobacco-specific nitrosamines and phenethyl isothiocyanate on N'-nitrosonornicotine metabolism in rats.	Toxicology 20051115
Identification of O2-substituted pyrimidine adducts formed in reactions of 4-(acetoxymethylnitrosamino)- 1-(3-pyridyl)-1-butanone and 4-(acetoxymethylnitros- amino)-1-(3-pyridyl)-1-butanol with DNA.	Chemical research in toxicology 20040501
Identification of adducts produced by the reaction of 4-(acetoxymethylnitrosamino)-1-(3-pyridyl)-1-butanol with deoxyguanosine and DNA.	Chemical research in toxicology 20030201