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Cotinine

Cotinine structure

CAS No:
486-56-6
Formula:
C10H12N2O
Chemical Name:
Cotinine
Synonyms:
2-Pyrrolidinone,1-methyl-5-(3-pyridinyl)-,(5S)-;Cotinine;2-Pyrrolidinone,1-methyl-5-(3-pyridinyl)-,(S)-;(5S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone;(-)-Cotinine;S-(-)-Cotinine;(S)-Cotinine;NIH 10498;(5S)-1-Methyl-5-pyridin-3-ylpyrrolidin-2-one;318-36-5
Categories:
Analytical Chemistry > Standard

Description

Cotinine is an alkaloid found in tobacco and is also the predominant metabolite of nicotine, used as a biomarker for exposure to tobacco smoke.

Cotinine Basic Attributes

Molecular Weight：

176.22

Exact Mass：

176.22

BRN：

83099

EC Number：

207-634-9

HScode：

2933990090

Characteristics

PSA：

33.2

XLogP3：

-0.3

Density：

1.1±0.1 g/cm3

Melting Point：

41 °C

Boiling Point：

250 °C

Flash Point：

>230 °F

Refractive Index：

1.556

Water Solubility：

Not miscible or difficult to mix in water. soluble in dimethyl sulfoxide (100 mM), ethanol (50 mg/ml, yielding a clear, faint yellow to yellow solution), methanol and chloroform.

Storage Conditions：

2-8°C

Vapor Pressure：

3.81X10-4 mm Hg at 25 deg C (est)

Safety Information

Transport codes：

UN 1230 3/PG 2

wgk germany：

hazard class code：

22-36/37/38-39/23/24/25-23/24/25-11

safety instructions：

7-16-36/37-45-36-26

RTECS Number：

GN1925500

Marks：

Xn,Xi,T,F

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents. May be heat sensitive - store cold.

Precautionary statement(s)：

P210-P260-P280-P301 + P310-P311

Hazard Statements：

H225-H301 + H311 + H331-H370

Cotinine Use and Manufacturing

antidepressant

Computed Properties

Molecular Weight:176.21
XLogP3:-0.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:176.094963011
Monoisotopic Mass:176.094963011
Topological Polar Surface Area:33.2
Heavy Atom Count:13
Complexity:205
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes