486-56-6
Product Name:
(-)-COTININE
Formula:
C10H12N2O
Synonyms:
(−)-Cotinine;(S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone;S(−)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Color/Form | Viscous oil |
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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 |
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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 |
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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.