(2H4)pyridin-3-yl(2H2)methanol

• ChemBase ID: 177182
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1cncc(c1)CO
• Canonical SMILES: OCc1cccnc1
• InChI: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
• InChIKey: MVQVNTPHUGQQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridin-3-yl(^2H₂)methanol
• IUPAC Traditional name: (^2H₄)pyridin-3-yl(^2H₂)methanol
• Synonyms: 3-Pyridylmethanol-d6; 5-(Hydroxymethyl)pyridine-d6; Nicotinic Alcohol-d6; Nicotinyl Alcohol-d6; Roniacol-d6; 3-Pyridylcarbinol-d6

Database IDs

• CAS Number: 1189493-62-6
• PubChem SID: 164233092
• PubChem CID: 46782827

CALCULATED PROPERTIES

• Acid pKa: 14.690153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07215462
• LogD (pH = 7.4): -0.012605197
• Log P: -0.011776378
• Molar Refractivity: 30.717 cm^3
• Polarizability: 11.90836 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Green Oil