1H-imidazol-2-ylmethanol hydrochloride

• ChemBase ID: 80549
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: n1c([nH]cc1)CO.Cl
• Canonical SMILES: OCc1ncc[nH]1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c7-3-4-5-1-2-6-4;/h1-2,7H,3H2,(H,5,6);1H
• InChIKey: FEORNCWZOSTSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-2-ylmethanol hydrochloride
• IUPAC Traditional name: 1H-imidazol-2-ylmethanol hydrochloride
• Synonyms: 1H-imidazol-2-ylmethanol hydrochloride; (1H-Imidazol-2-yl)methanol hydrochloride 97%

Database IDs

• CAS Number: 116177-22-1
• MDL Number: MFCD03659700
• PubChem SID: 162067669
• PubChem CID: 2776278

CALCULATED PROPERTIES

• Acid pKa: 12.319663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3243684
• LogD (pH = 7.4): -0.85301113
• Log P: -0.8394075
• Molar Refractivity: 25.1557 cm^3
• Polarizability: 9.62776 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%