(5-methyl-1H-imidazol-4-yl)methanol

• ChemBase ID: 87257
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c[nH]c(c1CO)C
• Canonical SMILES: Cc1c(CO)nc[nH]1
• InChI: InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)
• InChIKey: AXJZCJSXNZZMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-imidazol-4-yl)methanol
• IUPAC Traditional name: (5-methyl-1H-imidazol-4-yl)methanol
• Synonyms: (5-Methyl-1H-imidazol-4-yl)methanol; 4-(Hydroxymethyl)-5-methyl-1H-imidazole; (5-methyl-1H-imidazol-4-yl)methanol

Database IDs

• CAS Number: 29636-87-1
• MDL Number: MFCD00072702
• PubChem SID: 162074368
• PubChem CID: 122433

CALCULATED PROPERTIES

• Acid pKa: 13.13039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4304117
• LogD (pH = 7.4): -0.68624276
• Log P: -0.6315408
• Molar Refractivity: 30.4562 cm^3
• Polarizability: 11.381828 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -0.848

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%