(2H3)methane (1R,2S)-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

• ChemBase ID: 175123
• Molecular Formular: C10H15N2O
• Molecular Mass: 179.2389
• Monoisotopic Mass: 179.11843811
• SMILES: c1cncc(c1)[C@H]1[N+](CCC1)[O-].C
• Canonical SMILES: [O-][N+]1CCC[C@H]1c1cccnc1.C
• InChI: InChI=1S/C9H12N2O.CH4/c12-11-6-2-4-9(11)8-3-1-5-10-7-8;/h1,3,5,7,9,11H,2,4,6H2;1H4/t9-;/m0./s1
• InChIKey: AUXGFYCBLQNHOT-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methane (1R,2S)-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• IUPAC Traditional name: (^2H₃)methane (1R,2S)-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
• Synonyms: rac-trans-Nicotine-1'-oxide-d3

Database IDs

• PubChem SID: 164231033
• PubChem CID: 71751019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5401347
• LogD (pH = 7.4): -3.4763892
• Log P: -3.4755
• Molar Refractivity: 56.4181 cm^3
• Polarizability: 17.719181 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 66-71°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under inert atmosphere