3-(furan-2-amido)-4-methylbenzoic acid

• ChemBase ID: 228293
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)c1occc1
• Canonical SMILES: Cc1ccc(cc1NC(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-4-5-9(13(16)17)7-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: UAYLOXAZFQONER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-amido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(furan-2-amido)-4-methylbenzoic acid
• Synonyms: 3-[(Furan-2-carbonyl)-amino]-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD03150776
• PubChem SID: 164284203
• PubChem CID: 2342166

CALCULATED PROPERTIES

• Acid pKa: 4.127109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9084865
• LogD (pH = 7.4): -0.78529453
• Log P: 2.2963815
• Molar Refractivity: 66.2798 cm^3
• Polarizability: 23.955248 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%