3-methyl-2-(2-methylfuran-3-amido)benzoic acid

• ChemBase ID: 262087
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(C(=O)Nc2c(C(=O)O)cccc2C)c(occ1)C
• Canonical SMILES: OC(=O)c1cccc(c1NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C14H13NO4/c1-8-4-3-5-11(14(17)18)12(8)15-13(16)10-6-7-19-9(10)2/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: DGNIOTMWXFAYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-methylfuran-3-amido)benzoic acid
• IUPAC Traditional name: 3-methyl-2-(2-methylfuran-3-amido)benzoic acid
• Synonyms: 3-methyl-2-[(2-methylfuran-3-)amido]benzoic acid

Database IDs

• MDL Number: MFCD09045130
• PubChem SID: 164317997
• PubChem CID: 16772805

CALCULATED PROPERTIES

• Acid pKa: 3.5560598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2882231
• LogD (pH = 7.4): -0.13195711
• Log P: 3.2259417
• Molar Refractivity: 71.552 cm^3
• Polarizability: 25.71207 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%