ChemSpider 2D Image | (1'S,2'S)-Nicotine-1'-oxide | C10H14N2O

(1'S,2'S)-Nicotine-1'-oxide

  • Molecular FormulaC10H14N2O
  • Average mass178.231 Da
  • Monoisotopic mass178.110611 Da
  • ChemSpider ID32698131

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1'S,2'S)-Nicotine-1'-oxide
3-[(1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl]pyridin [German] [ACD/IUPAC Name]
3-[(1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl]pyridine [ACD/IUPAC Name]
3-[(1S,2S)-1-Méthyl-1-oxydo-2-pyrrolidinyl]pyridine [French] [ACD/IUPAC Name]
51095-86-4 [RN]
Pyridine, 3-[(1S,2S)-1-methyl-1-oxido-2-pyrrolidinyl]- [ACD/Index Name]
1261995-54-3 [RN]
3-[(1S,2S)-1-methyl-1-oxido-2-pyrrolidinyl]-pyridine
3-[(1S,2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
3-[(1S,2S)-1-methyl-1-oxido-pyrrolidin-1-ium-2-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6V35J35GP5 [DBID]
UNII:6V35J35GP5 [DBID]
UNII-6V35J35GP5 [DBID]
  • Miscellaneous

    • Chemical Class:

      An (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3. ChEBI CHEBI:142660

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.93
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.15
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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