4-(1H-imidazol-1-yl)butanoic acid

• ChemBase ID: 17463
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(CCCC(=O)O)ccnc1
• Canonical SMILES: OC(=O)CCCn1cncc1
• InChI: InChI=1S/C7H10N2O2/c10-7(11)2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2,(H,10,11)
• InChIKey: ZCWMZLARYIDEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(1H-imidazol-1-yl)butanoic acid; 4-(imidazol-1-yl)butanoic acid
• Synonyms: 4-(1H-imidazol-1-yl)butanoic acid; 4-Imidazol-1-yl-butyric acid

Database IDs

• CAS Number: 72338-58-0
• MDL Number: MFCD01721735
• PubChem SID: 160980770
• PubChem CID: 3055390

CALCULATED PROPERTIES

• Acid pKa: 4.202189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73822856
• LogD (pH = 7.4): -1.4323075
• Log P: -0.6990338
• Molar Refractivity: 39.4485 cm^3
• Polarizability: 15.070302 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 0.067
• Hydrophobicity(logP): -0.048

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%