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

• ChemBase ID: 30073
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1(cncc1)C(CC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CC(n1cncc1)C.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-6(4-7(10)11)9-3-2-8-5-9;/h2-3,5-6H,4H2,1H3,(H,10,11);1H
• InChIKey: JSPQQHJVBPBACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 3-(imidazol-1-yl)butanoic acid hydrochloride
• Synonyms: 3-Imidazol-1-yl-butyric acid hydrochloride; 3-(1H-imidazol-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506416
• PubChem SID: 160993380
• PubChem CID: 46736372

CALCULATED PROPERTIES

• Acid pKa: 4.1663218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61262995
• LogD (pH = 7.4): -1.3234389
• Log P: -0.5741364
• Molar Refractivity: 39.1123 cm^3
• Polarizability: 15.070059 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%