Name: Name:4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol
Brand: Angene
SKU: AG004U2B
Rating: 90 (10 reviews)

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

CAS No.:

85352-99-4

Catalog Number:

AG004U2B

Molecular Formula:

C10H15N3O3

Molecular Weight:

225.2444

Pack Size

Purity

Availability

Location

Price(USD)

Quantity

Product Description

Catalog Number:

AG004U2B

Chemical Name:

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol

CAS Number:

85352-99-4

Molecular Formula:

C10H15N3O3

Molecular Weight:

225.2444

MDL Number:

MFCD03453196

IUPAC Name:

N-[4-hydroxy-4-(1-oxidopyridin-1-ium-3-yl)butyl]-N-methylnitrous amide

InChI:

InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3

InChI Key:

DKBKTKUNVONEGX-UHFFFAOYSA-N

SMILES:

O=NN(CCCC(c1ccc[n+](c1)[O-])O)C

Properties

Complexity:

216

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

225.111g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

225.248g/mol

Monoisotopic Mass:

225.111g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

78.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.3

Literature

Title	Journal
Formation and distribution of NNK metabolites in an isolated perfused rat lung.	Drug metabolism and disposition: the biological fate of chemicals 20100501
Biotransformation and transport of the tobacco-specific carcinogen 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) in bile duct-cannulated wild-type and Mrp2/Abcc2-deficient (TR ) Wistar rats.	Carcinogenesis 20071201