4-{[2-(1H-imidazol-1-yl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 16647
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1(c2c(NC(=O)CCCC(=O)O)cccc2)cncc1
• Canonical SMILES: O=C(Nc1ccccc1n1cncc1)CCCC(=O)O
• InChI: InChI=1S/C14H15N3O3/c18-13(6-3-7-14(19)20)16-11-4-1-2-5-12(11)17-9-8-15-10-17/h1-2,4-5,8-10H,3,6-7H2,(H,16,18)(H,19,20)
• InChIKey: BUFNGFYVTYTZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-imidazol-1-yl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(imidazol-1-yl)phenyl]carbamoyl}butanoic acid
• Synonyms: 4-(2-Imidazol-1-yl-phenylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD03110899
• PubChem SID: 160979954
• PubChem CID: 654341

CALCULATED PROPERTIES

• Acid pKa: 4.222847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4441826
• LogD (pH = 7.4): -1.4298635
• Log P: -0.36869788
• Molar Refractivity: 84.3637 cm^3
• Polarizability: 28.346228 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false