3-(2,3-dihydro-1-benzofuran-2-amido)benzoic acid

• ChemBase ID: 260139
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: O1C(C(=O)Nc2cc(C(=O)O)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H13NO4/c18-15(14-9-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(8-12)16(19)20/h1-8,14H,9H2,(H,17,18)(H,19,20)
• InChIKey: IAVBAJSVXIXYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-2-amido)benzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-2-amido)benzoic acid
• Synonyms: 3-(2,3-dihydro-1-benzofuran-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD09815165
• PubChem SID: 164316049
• PubChem CID: 20112794

CALCULATED PROPERTIES

• Acid pKa: 3.9190025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0499028
• LogD (pH = 7.4): -0.5663945
• Log P: 2.6372874
• Molar Refractivity: 77.1942 cm^3
• Polarizability: 28.932177 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%