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486-56-6

486-56-6 structural image
Product Name: (-)-COTININE
Formula: C10H12N2O
Synonyms: (−)-Cotinine;(S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone;S(−)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form Viscous oil
Boiling Point 210-211 °C at 6 mm Hg
LogP log Kow = 0.07
Collision Cross Section 140.7 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 176.21 g/mol
XLogP3 -0.3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 1
Exact Mass 176.094963011 g/mol
Monoisotopic Mass 176.094963011 g/mol
Topological Polar Surface Area 33.2 Ų
Heavy Atom Count 13
Formal Charge 0
Complexity 205
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

(-)-cotinine is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones.