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Substance Name: Demethylcotinine
RN: 5980-06-3
UNII: 8QA8709E9J
InChIKey: FXFANIORDKRCCA-QMMMGPOBSA-N

Molecular Formula

  • C9-H10-N2-O

Molecular Weight

  • 162.191
 
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Names and Synonyms

Name of Substance

  • Demethylcotinine

Synonyms

  • (S)-5-(3-Pyridinyl)-2-pyrrolidinone
  • Demethylcotinine
  • UNII-8QA8709E9J

Systematic Name

  • 2-Pyrrolidinone, 5-(3-pyridinyl)-, (S)-

Registry Numbers

CAS Registry Number

  • 5980-06-3

FDA UNII

  • 8QA8709E9J

System Generated Number

  • 0005980063

Structure Descriptors

InChI

1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)/t8-/m0/s1

InChIKey

FXFANIORDKRCCA-QMMMGPOBSA-N

Smiles

c1ncccc1[C@@H]1CCC(=O)N1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.3 (none)   EXP
Water Solubility 1.00E+06 mg/L 25 EST
Vapor Pressure 1.66E-05 mm Hg 25 EST
Henry's Law Constant 1.52E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.61E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.