(1R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

• ChemBase ID: 175122
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1cncc(c1)C1[N@+](CCC1)(C)[O-]
• Canonical SMILES: [O-][N@+]1(C)CCCC1c1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10?,12-/m1/s1
• InChIKey: RWFBQHICRCUQJJ-TVKKRMFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• IUPAC Traditional name: (1R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• Synonyms: rac-trans-Nicotine-1'-oxide

Database IDs

• PubChem SID: 164231032
• PubChem CID: 71751018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.024156854
• LogD (pH = 7.4): 0.037301652
• Log P: 0.03815951
• Molar Refractivity: 51.6999 cm^3
• Polarizability: 19.558786 Å^3
• Polar Surface Area: 39.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: -20°C Freezer