3-(1H-1,3-benzodiazole-5-amido)benzoic acid

• ChemBase ID: 260046
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H11N3O3/c19-14(9-4-5-12-13(7-9)17-8-16-12)18-11-3-1-2-10(6-11)15(20)21/h1-8H,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: MLPQPUCYULZCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazole-5-amido)benzoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazole-5-amido)benzoic acid
• Synonyms: 3-(1H-1,3-benzodiazole-5-amido)benzoic acid

Database IDs

• MDL Number: MFCD09932029
• PubChem SID: 164315956
• PubChem CID: 24693603

CALCULATED PROPERTIES

• Acid pKa: 3.8585556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51621497
• LogD (pH = 7.4): -1.1032839
• Log P: 1.1645317
• Molar Refractivity: 77.7582 cm^3
• Polarizability: 29.578552 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%