(5-methylpyridin-3-yl)methanol

• ChemBase ID: 806451
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(O)c1cncc(c1)C
• Canonical SMILES: Cc1cc(CO)cnc1
• InChI: InChI=1S/C7H9NO/c1-6-2-7(5-9)4-8-3-6/h2-4,9H,5H2,1H3
• InChIKey: MRQAYFYTWNIVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylpyridin-3-yl)methanol
• IUPAC Traditional name: (5-methylpyridin-3-yl)methanol
• Synonyms: (5-METHYLPYRIDIN-3-YL)METHANOL

Database IDs

• CAS Number: 102074-19-1

CALCULATED PROPERTIES

• Acid pKa: 14.736861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33768305
• LogD (pH = 7.4): 0.4990069
• Log P: 0.501645
• Molar Refractivity: 35.7582 cm^3
• Polarizability: 13.646436 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%