2-(N-methyl5-chlorofuran-2-amido)benzoic acid

• ChemBase ID: 245790
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: C(=O)(c1oc(cc1)Cl)N(c1c(C(=O)O)cccc1)C
• Canonical SMILES: Clc1ccc(o1)C(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C13H10ClNO4/c1-15(12(16)10-6-7-11(14)19-10)9-5-3-2-4-8(9)13(17)18/h2-7H,1H3,(H,17,18)
• InChIKey: PQHAZDOVWIUOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl5-chlorofuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl5-chlorofuran-2-amido)benzoic acid
• Synonyms: 2-(N-methyl5-chlorofuran-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD12631374
• PubChem SID: 164301700
• PubChem CID: 28789743

CALCULATED PROPERTIES

• Acid pKa: 3.5145628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.011588172
• LogD (pH = 7.4): -1.4049035
• Log P: 1.9660816
• Molar Refractivity: 69.1604 cm^3
• Polarizability: 26.048622 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%