2-[4-(2-iodobenzamido)phenyl]acetic acid

• ChemBase ID: 259882
• Molecular Formular: C15H12INO3
• Molecular Mass: 381.16515
• Monoisotopic Mass: 380.98619125
• SMILES: C(=O)(c1c(I)cccc1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)c1ccccc1I
• InChI: InChI=1S/C15H12INO3/c16-13-4-2-1-3-12(13)15(20)17-11-7-5-10(6-8-11)9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
• InChIKey: BUXXZNHUYINGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-iodobenzamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-iodobenzamido)phenyl]acetic acid
• Synonyms: 2-{4-[(2-iodobenzene)amido]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09737649
• PubChem SID: 164315792
• PubChem CID: 16790861

CALCULATED PROPERTIES

• Acid pKa: 3.6297317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7651552
• LogD (pH = 7.4): 0.29937202
• Log P: 3.6318233
• Molar Refractivity: 86.2616 cm^3
• Polarizability: 32.286777 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%