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

• ChemBase ID: 43221
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(c[nH]c1C)CO
• Canonical SMILES: Cc1nc(c[nH]1)CO
• InChI: InChI=1S/C5H8N2O/c1-4-6-2-5(3-8)7-4/h2,8H,3H2,1H3,(H,6,7)
• InChIKey: MQRMTENGXFRETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1H-imidazol-4-yl)methanol; (2-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-methyl-1H-imidazol-4-yl)methanol; (2-methyl-3H-imidazol-4-yl)methanol
• Synonyms: (2-Methyl-1H-imidazol-4-yl)methanol; 4-(Hydroxymethyl)-2-methyl-1H-imidazole; (2-Methyl-1H-imidazol-4-yl)methanol; (2-METHYL-1H-IMIDAZOL-5-YL)METHANOL

Database IDs

• CAS Number: 45533-87-7
• MDL Number: MFCD06202901
• PubChem SID: 162047984
• PubChem CID: 11480420

CALCULATED PROPERTIES

• Acid pKa: 12.861689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8274153
• LogD (pH = 7.4): -1.010161
• Log P: -0.86950815
• Molar Refractivity: 30.1469 cm^3
• Polarizability: 11.381704 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

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

Product Information

• Purity: >95%; 98%