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

• ChemBase ID: 24959
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(cncc1)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1cncc1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
• InChIKey: HLJDXGSNNOEKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98009-60-0
• MDL Number: MFCD11506416; MFCD00749150
• PubChem SID: 160988266
• PubChem CID: 3101198

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

• Partition Coefficient: 0.087

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds