1-(1H-imidazol-2-yl)propan-2-ol hydrochloride

• ChemBase ID: 237829
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: c1(ncc[nH]1)CC(O)C.Cl
• Canonical SMILES: CC(Cc1ncc[nH]1)O.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c1-5(9)4-6-7-2-3-8-6;/h2-3,5,9H,4H2,1H3,(H,7,8);1H
• InChIKey: JOIYIZVGXXKBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-yl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(1H-imidazol-2-yl)propan-2-ol hydrochloride
• Synonyms: 1-(1H-imidazol-2-yl)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD22375276
• PubChem SID: 164293739
• PubChem CID: 71756018

CALCULATED PROPERTIES

• Acid pKa: 13.498606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1605259
• LogD (pH = 7.4): -0.3487171
• Log P: -0.18581976
• Molar Refractivity: 34.2739 cm^3
• Polarizability: 13.217629 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.759

Product Information

• Purity: 95%