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Hydroxycotinine

Hydroxycotinine structure

CAS No:
34834-67-8
Formula:
C10H12N2O2
Chemical Name:
Hydroxycotinine
Synonyms:
2-Pyrrolidinone,3-hydroxy-1-methyl-5-(3-pyridinyl)-,(3R,5S)-;2-Pyrrolidinone,3-hydroxy-1-methyl-5-(3-pyridinyl)-,(3R-trans)-;Cotinine,hydroxy-;(3R,5S)-3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone;trans-1-Methyl-3(R)-hydroxy-5(S)-3-pyridyl-2-pyrrolidinone;trans-3′-Hydroxycotinine;Hydroxycotinine;(3S-trans)-3-Hydroxycotinine;(3′R,5′S)-3′-Hydroxycotinine;108450-02-8;27323-64-4
Categories:
Analytical Chemistry > Standard

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Description

Off-White to Pale-Yellow Solid

Solid

Hydroxycotinine Basic Attributes

Molecular Weight：

192.21400

Exact Mass：

192.21

DSSTox ID：

DTXSID60436881

HScode：

2933990090

Characteristics

PSA：

53.43000

XLogP3：

0.28360

Density：

1.275±0.06 g/cm3(Predicted)

Melting Point：

108-110 °C @ Solvent: Acetone

Boiling Point：

416.5ºC at 760mmHg

Flash Point：

9℃

Refractive Index：

1.592

Storage Conditions：

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Safety Information

Transport codes：

UN1230 - class 3 - PG 2 - Methanol, solution

wgk germany：

hazard class code：

11-23/24/25-39/23/24/25

safety instructions：

16-36/37-45

Marks：

F,T

Drug Information

Metabolism/Metabolites：

Trans-3'-hydroxycotinine is a known human metabolite of cotinine.

MeSH Entry Terms：

1-methyl-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone

Hydroxycotinine Use and Manufacturing

A metabolite of Nicotine. Carcinogen.

Computed Properties

Molecular Weight:192.21
XLogP3:-0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:192.089877630
Monoisotopic Mass:192.089877630
Topological Polar Surface Area:53.4
Heavy Atom Count:14
Complexity:232
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes