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

• ChemBase ID: 52854
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1cn(c(c1)CO)C
• Canonical SMILES: Cn1cncc1CO
• InChI: InChI=1S/C5H8N2O/c1-7-4-6-2-5(7)3-8/h2,4,8H,3H2,1H3
• InChIKey: PXGQMYCEAWZJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (3-methylimidazol-4-yl)methanol
• Synonyms: (1-Methyl-1H-imidazol-5-yl)methanol; (1-Methyl-1H-imidazol-5-yl)methanol; 5-(Hydroxymethyl)-1-methyl-1H-imidazole; 5-hydroxymethyl-1-methyl-1h-imidazole

Database IDs

• CAS Number: 38993-84-9
• MDL Number: MFCD02179522
• PubChem SID: 162057617
• PubChem CID: 2773450

CALCULATED PROPERTIES

• Acid pKa: 14.433474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2249928
• LogD (pH = 7.4): -0.7958238
• Log P: -0.76889676
• Molar Refractivity: 30.6029 cm^3
• Polarizability: 11.37833 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 94-96°C
• Hydrophobicity(logP): -1.051

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%