N-(2-aminophenyl)-2-iodobenzamide

• ChemBase ID: 264773
• Molecular Formular: C13H11IN2O
• Molecular Mass: 338.14371
• Monoisotopic Mass: 337.99161098
• SMILES: C(=O)(c1c(I)cccc1)Nc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1NC(=O)c1ccccc1I
• InChI: InChI=1S/C13H11IN2O/c14-10-6-2-1-5-9(10)13(17)16-12-8-4-3-7-11(12)15/h1-8H,15H2,(H,16,17)
• InChIKey: PSZZIJSRFOGCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(2-aminophenyl)-2-iodobenzamide
• Synonyms: N-(2-aminophenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD02271070
• PubChem SID: 164320683
• PubChem CID: 16773112

CALCULATED PROPERTIES

• Acid pKa: 11.696278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.163573
• LogD (pH = 7.4): 3.1651084
• Log P: 3.1651492
• Molar Refractivity: 79.6544 cm^3
• Polarizability: 29.148779 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%