3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
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3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
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CAS No:
34834-67-8
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Formula:
C10H12N2O2
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Chemical Name:
3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
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Synonyms:
3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one;Hydroxycotinine;(3R,5S)-1-Methyl-3-hydroxy-5-(3-pyridyl)pyrrolidine-2-one;(3R,5S)-3-Hydroxy-1-methyl-5-(3-pyridinyl)pyrrolidin-2-one;(3'R,5'S)-trans-3'-Hydroxynicotinine;3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone;Ccris 7628;(3R,5S)-3-Hydroxy-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone
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CAS No:
Description
Off-White to Pale-Yellow Solid
Solid
trans-3’-Hydroxycotinine (3HC) is a product of CYP2A6 metabolism of the primary nicotine metabolite, cotinine . Cotinine has a longer metabolic half-life compared to 3HC (16 hoursvs.5 hours). The ratio of 3HC to cotinine, termed the nicotine metabolite ratio, correlates with nicotine clearance from the body and is used as a biomarker of CYP2A6 activity. This measure of nicotine metabolism has been used to study tobacco and secondhand smoke exposure as well as to develop pharmacological intervention strategies for smoking cessation.
ChEBI: An N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer).
Trans-3′-Hydroxycotinine is a major nicotine metabolite excreted in the urine of smokers and users of other tobacco or nicotine products including cigars, chewing tobacco and snuff. This Certified Spiking Solutionis suitable for use in nicotine testing methods or clinical and diagnostic testing of nicotine biomarkers by LC-MS/MS or GC/MS.
3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one Basic Attributes
192.21
192.21
DTXSID60436881
White to off-white
2933990090
Characteristics
53.43000
0.28360
1.275±0.06 g/cm3(Predicted)
107-109°C
416.5±45.0 °C(Predicted)
9℃
1.592
Hygroscopic, -20°C Freezer, Under Inert Atmosphere
13.02±0.40(Predicted)
Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Safety Information
UN1230 - class 3 - PG 2 - Methanol, solution
1
F,T
16-36/37-45
F,T
11-23/24/25-39/23/24/25
UN1230 - class 3 - PG 2 - Methanol, solution
Drug Information
Trans-3'-hydroxycotinine is a known human metabolite of cotinine.
1-methyl-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone
3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one 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
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3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
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