N-(4-aminophenyl)-2-iodobenzamide

• ChemBase ID: 261801
• Molecular Formular: C13H11IN2O
• Molecular Mass: 338.14371
• Monoisotopic Mass: 337.99161098
• SMILES: C(=O)(c1c(I)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccccc1I
• InChI: InChI=1S/C13H11IN2O/c14-12-4-2-1-3-11(12)13(17)16-10-7-5-9(15)6-8-10/h1-8H,15H2,(H,16,17)
• InChIKey: GPYUULOPLFNAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-iodobenzamide
• Synonyms: N-(4-aminophenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD02271073
• PubChem SID: 164317711
• PubChem CID: 16770893

CALCULATED PROPERTIES

• Acid pKa: 12.305798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1590965
• LogD (pH = 7.4): 3.1650672
• Log P: 3.1651492
• Molar Refractivity: 79.6544 cm^3
• Polarizability: 29.14718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%