5-(3,5-dichlorobenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 256758
• Molecular Formular: C14H9Cl2NO4
• Molecular Mass: 326.13156
• Monoisotopic Mass: 324.99086313
• SMILES: c1(C(=O)O)c(ccc(NC(=O)c2cc(cc(c2)Cl)Cl)c1)O
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H9Cl2NO4/c15-8-3-7(4-9(16)5-8)13(19)17-10-1-2-12(18)11(6-10)14(20)21/h1-6,18H,(H,17,19)(H,20,21)
• InChIKey: IKKCKOYZESGYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dichlorobenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(3,5-dichlorobenzamido)-2-hydroxybenzoic acid
• Synonyms: 5-[(3,5-dichlorobenzoyl)amino]-2-hydroxybenzoic acid

Database IDs

• CAS Number: 926187-11-3
• MDL Number: MFCD09049735
• PubChem SID: 164312668
• PubChem CID: 16777285

CALCULATED PROPERTIES

• Acid pKa: 2.6140714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4796698
• LogD (pH = 7.4): 0.7711652
• Log P: 4.2772374
• Molar Refractivity: 80.4382 cm^3
• Polarizability: 29.757381 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 4.145

Product Information

• Purity: 95%