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

• ChemBase ID: 17713
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(c(ccc1)C(=O)O)C)NC(=O)c1ccco1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: ZZGXXSKNYDABQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878426-41-6
• MDL Number: MFCD07113719
• PubChem SID: 160981020
• PubChem CID: 6458460

CALCULATED PROPERTIES

• Acid pKa: 3.819815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6133234
• LogD (pH = 7.4): -0.9567987
• Log P: 2.2963815
• Molar Refractivity: 66.2798 cm^3
• Polarizability: 23.956226 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false