4-(2-Pyridyl)-1-butanol - CAS 17945-79-8

Catalog:	BB013575
Product Name:	4-(2-Pyridyl)-1-butanol
CAS:	17945-79-8
Synonyms:	4-(2-pyridinyl)-1-butanol; 4-pyridin-2-ylbutan-1-ol

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	4-pyridin-2-ylbutan-1-ol
Description:	4-(2-Pyridyl)-1-butanol (CAS# 17945-79-8) is a useful research chemical.
Molecular Weight:	151.21
Molecular Formula:	C9H13NO
Canonical SMILES:	C1=CC=NC(=C1)CCCCO
InChI:	InChI=1S/C9H13NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1,3,5,7,11H,2,4,6,8H2
InChI Key:	QYSOMFUUWROROT-UHFFFAOYSA-N
Boiling Point:	269.99 °C at 760 mmHg
Density:	1.036 g/cm³
LogP:	1.39660

Publication Number	Title	Priority Date
US-2018051040-A1	Amine-boranes bearing borane-intolerant functionalities	20160819
US-9988402-B2	Amine-boranes bearing borane-intolerant functionalities	20160819
JP-2017078040-A	Flavor modulator containing pyridine derivative as active ingredient	20151020
JP-6436890-B2	Flavor modulator containing pyridine derivative as active ingredient	20151020
EP-3315492-A1	Pyrazole derivative, or pharmaceutically acceptable salt thereof	20150623

PMID	Publication Date	Title	Journal
22084727	20110101	The role of tobacco-derived carcinogens in pancreas cancer	ISRN oncology
20871819	20100905	Formation, repair, and genotoxic properties of bulky DNA adducts formed from tobacco-specific nitrosamines	Journal of nucleic acids
19324941	20090601	Comparative levels of O6-methylguanine, pyridyloxobutyl-, and pyridylhydroxybutyl-DNA adducts in lung and liver of rats treated chronically with the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone	Drug metabolism and disposition: the biological fate of chemicals
19358518	20090501	Analysis of pyridyloxobutyl and pyridylhydroxybutyl DNA adducts in extrahepatic tissues of F344 rats treated chronically with 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone and enantiomers of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol	Chemical research in toxicology
19166332	20090201	Mitochondrial DNA adducts in the lung and liver of F344 rats chronically treated with 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone and (S)-4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol	Chemical research in toxicology

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Complexity:	95.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.099714038
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.099714038
Rotatable Bond Count:	4
Topological Polar Surface Area:	33.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9