4-(3,5-difluorobenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 262306
• Molecular Formular: C14H9F2NO4
• Molecular Mass: 293.2223664
• Monoisotopic Mass: 293.04996421
• SMILES: c1(c(cc(NC(=O)c2cc(cc(c2)F)F)cc1)O)C(=O)O
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C14H9F2NO4/c15-8-3-7(4-9(16)5-8)13(19)17-10-1-2-11(14(20)21)12(18)6-10/h1-6,18H,(H,17,19)(H,20,21)
• InChIKey: YPFBZVNLAOGNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorobenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3,5-difluorobenzamido)-2-hydroxybenzoic acid
• Synonyms: 4-[(3,5-difluorobenzene)amido]-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11978177
• PubChem SID: 164318216
• PubChem CID: 28149340

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.13363625
• Log P: 3.354552
• Molar Refractivity: 71.2614 cm^3
• Polarizability: 25.435858 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.8698444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77495384

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%