3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid

• ChemBase ID: 260252
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1cn(cc1)CCC(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)CCn1cncc1
• InChI: InChI=1S/C13H13N3O3/c17-12(4-6-16-7-5-14-9-16)15-11-3-1-2-10(8-11)13(18)19/h1-3,5,7-9H,4,6H2,(H,15,17)(H,18,19)
• InChIKey: ZJDMACQIBMLUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propanamido]benzoic acid
• Synonyms: 3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid

Database IDs

• MDL Number: MFCD09945541
• PubChem SID: 164316162
• PubChem CID: 24706088

CALCULATED PROPERTIES

• Acid pKa: 3.9190593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055115405
• LogD (pH = 7.4): -0.63558316
• Log P: 0.08456756
• Molar Refractivity: 70.227 cm^3
• Polarizability: 25.826328 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%