2-(1H-imidazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 16057
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: O=C(O)C(n1ccnc1)C.Cl
• Canonical SMILES: OC(=O)C(n1cncc1)C.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-5(6(9)10)8-3-2-7-4-8;/h2-5H,1H3,(H,9,10);1H
• InChIKey: KPMNIMWDXWDUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-Imidazol-1-yl-propionic acid hydrochloride; 2-(1H-imidazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06800800
• PubChem SID: 160979364
• PubChem CID: 42917415

CALCULATED PROPERTIES

• Acid pKa: 3.6208825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.710526
• LogD (pH = 7.4): -1.4036552
• Log P: -0.68748736
• Molar Refractivity: 34.488 cm^3
• Polarizability: 13.246167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.102

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%