2-(2-iodobenzamido)benzoic acid

• ChemBase ID: 259883
• Molecular Formular: C14H10INO3
• Molecular Mass: 367.13857
• Monoisotopic Mass: 366.97054119
• SMILES: C(=O)(c1c(I)cccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Ic1ccccc1C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10INO3/c15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: HZSQWTHOHIYCNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-iodobenzamido)benzoic acid
• IUPAC Traditional name: 2-(2-iodobenzamido)benzoic acid
• Synonyms: 2-[(2-iodobenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD01159298
• PubChem SID: 164315793
• PubChem CID: 16774917

CALCULATED PROPERTIES

• Acid pKa: 3.5512295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.359286
• LogD (pH = 7.4): 0.94219846
• Log P: 4.301658
• Molar Refractivity: 82.2102 cm^3
• Polarizability: 30.45203 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%