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

• ChemBase ID: 252955
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(NC(=O)c2occc2)c(ccc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccco1)Nc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-4-2-5-9(13(16)17)11(8)14-12(15)10-6-3-7-18-10/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: WGRHWAUPPXKDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-3-methylbenzoic acid
• IUPAC Traditional name: 2-(furan-2-amido)-3-methylbenzoic acid
• Synonyms: 2-(2-furoylamino)-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD08691256
• PubChem SID: 164308865
• PubChem CID: 16227529

CALCULATED PROPERTIES

• Acid pKa: 3.551566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0043365
• LogD (pH = 7.4): -0.41314253
• Log P: 2.9463816
• Molar Refractivity: 66.2798 cm^3
• Polarizability: 23.957064 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%