(5-methylpyridin-2-yl)methanol

• ChemBase ID: 66000
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1c(ccc(c1)C)CO
• Canonical SMILES: OCc1ccc(cn1)C
• InChI: InChI=1S/C7H9NO/c1-6-2-3-7(5-9)8-4-6/h2-4,9H,5H2,1H3
• InChIKey: HYOBIUULDPLKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylpyridin-2-yl)methanol
• IUPAC Traditional name: (5-methylpyridin-2-yl)methanol
• Synonyms: (5-Methylpyridin-2-yl)methanol

Database IDs

• CAS Number: 22940-71-2
• MDL Number: MFCD09999992
• PubChem SID: 162031739
• PubChem CID: 12325387

CALCULATED PROPERTIES

• Acid pKa: 14.264012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4107352
• LogD (pH = 7.4): 0.58041346
• Log P: 0.5831169
• Molar Refractivity: 35.236 cm^3
• Polarizability: 13.647503 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Bp: 80 - 82 @ 0.5mmHg °C
• Boiling Point: 80-82°C/0.5mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%