3-(1H-imidazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 23916
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: n1cn(cc1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCn1cncc1.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H
• InChIKey: LJTSCPQVRYTDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: imidazolepropionic acid hydrochloride; 3-(imidazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(1H-imidazol-1-yl)propanoic acid hydrochloride; 3-Imidazol-1-yl-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD05884968
• PubChem SID: 160987223
• PubChem CID: 44826592

CALCULATED PROPERTIES

• Acid pKa: 4.0298676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0333209
• LogD (pH = 7.4): -1.7214139
• Log P: -1.0006388
• Molar Refractivity: 34.6935 cm^3
• Polarizability: 13.247014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.404

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl