(2-methylpyridin-4-yl)methanol

• ChemBase ID: 64584
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1c(cc(CO)cc1)C
• Canonical SMILES: OCc1ccnc(c1)C
• InChI: InChI=1S/C7H9NO/c1-6-4-7(5-9)2-3-8-6/h2-4,9H,5H2,1H3
• InChIKey: WCHFSXVRRCEWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-4-yl)methanol
• IUPAC Traditional name: (2-methylpyridin-4-yl)methanol
• Synonyms: (2-methylpyridin-4-yl)methanol; 4-(Hydroxymethyl)-2-picoline; 4-(Hydroxymethyl)-2-methylpyridine; (2-Methylpyridin-4-yl)methanol; 2-Methyl-4-hydroxymethylpyridine

Database IDs

• CAS Number: 105250-16-6
• MDL Number: MFCD08062415
• PubChem SID: 162030323
• PubChem CID: 9942144

CALCULATED PROPERTIES

• Acid pKa: 14.852471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26914614
• LogD (pH = 7.4): 0.111320436
• Log P: 0.11959379
• Molar Refractivity: 35.3085 cm^3
• Polarizability: 13.646346 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C; LMS °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%; 98%