2-(N-methylfuran-2-amido)benzoic acid

• ChemBase ID: 10830
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1ccc(c(c1)C(=O)O)N(C)C(=O)c1occc1
• Canonical SMILES: O=C(N(c1ccccc1C(=O)O)C)c1ccco1
• InChI: InChI=1S/C13H11NO4/c1-14(12(15)11-7-4-8-18-11)10-6-3-2-5-9(10)13(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: XUTOVKFGVYNJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methylfuran-2-amido)benzoic acid
• Synonyms: 2-(N-methylfuran-2-amido)benzoic acid; 2-[(Furan-2-carbonyl)-methylamino]benzoic acid

Database IDs

• MDL Number: MFCD00584709
• PubChem SID: 160974137
• PubChem CID: 792367

CALCULATED PROPERTIES

• Acid pKa: 3.514576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3306309
• LogD (pH = 7.4): -1.7239548
• Log P: 1.6470263
• Molar Refractivity: 64.3545 cm^3
• Polarizability: 24.029137 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%