Cotinine
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Cotinine
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CAS No:
486-56-6
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Formula:
C10H12N2O
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Chemical Name:
Cotinine
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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
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CAS No:
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.
Characteristics
33.2
-0.3
1.1±0.1 g/cm3
41 °C
250 °C
>230 °F
1.556
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.
2-8°C
3.81X10-4 mm Hg at 25 deg C (est)
Safety Information
UN 1230 3/PG 2
3
22-36/37/38-39/23/24/25-23/24/25-11
7-16-36/37-45-36-26
GN1925500
Xn,Xi,T,F
Stable. Incompatible with strong oxidizing agents. May be heat sensitive - store cold.
P210-P260-P280-P301 + P310-P311
H225-H301 + H311 + H331-H370
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
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