3-(1H-imidazol-4-yl)propan-1-ol hydrochloride

• ChemBase ID: 271615
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: n1c[nH]cc1CCCO.Cl
• Canonical SMILES: OCCCc1c[nH]cn1.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c9-3-1-2-6-4-7-5-8-6;/h4-5,9H,1-3H2,(H,7,8);1H
• InChIKey: LUMBYVQLUVKXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)propan-1-ol hydrochloride
• Synonyms: 3-(1H-imidazol-4-yl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD09908716
• PubChem SID: 164327525
• PubChem CID: 21715365

CALCULATED PROPERTIES

• Acid pKa: 14.567713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1671954
• LogD (pH = 7.4): -0.38313004
• Log P: -0.30542815
• Molar Refractivity: 34.7609 cm^3
• Polarizability: 13.2196 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): -0.689

Product Information

• Purity: 95%