2-(1H-imidazol-5-yl)ethan-1-ol hydrochloride

• ChemBase ID: 294735
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: OCCc1cnc[nH]1.Cl
• Canonical SMILES: OCCc1cnc[nH]1.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c8-2-1-5-3-6-4-7-5;/h3-4,8H,1-2H2,(H,6,7);1H
• InChIKey: XCBCBMPKJBWMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-5-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(3H-imidazol-4-yl)ethanol hydrochloride
• Synonyms: 2-(1H-Imidazol-5-yl)ethanol hydrochloride

Database IDs

• CAS Number: 180307-01-1
• PubChem SID: 180680266
• PubChem CID: 21193515

CALCULATED PROPERTIES

• Acid pKa: 13.3951645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4998881
• LogD (pH = 7.4): -1.0842639
• Log P: -0.93261313
• Molar Refractivity: 30.5716 cm^3
• Polarizability: 11.384236 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%