4-chloro-2-(2-methylfuran-3-amido)benzoic acid

• ChemBase ID: 256207
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: c1(C(=O)Nc2c(C(=O)O)ccc(c2)Cl)c(occ1)C
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C13H10ClNO4/c1-7-9(4-5-19-7)12(16)15-11-6-8(14)2-3-10(11)13(17)18/h2-6H,1H3,(H,15,16)(H,17,18)
• InChIKey: KDNZOROMLOGVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-methylfuran-3-amido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(2-methylfuran-3-amido)benzoic acid
• Synonyms: 4-chloro-2-[(2-methyl-3-furoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09044134
• PubChem SID: 164312117
• PubChem CID: 16771823

CALCULATED PROPERTIES

• Molar Refractivity: 71.3156 cm^3
• Polarizability: 25.898506 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5488555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3719089
• LogD (pH = 7.4): -0.04386713
• Log P: 3.316565

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.391

Product Information

• Purity: 95%