N-(3-amino-4-chlorophenyl)-2-iodobenzamide

• ChemBase ID: 262449
• Molecular Formular: C13H10ClIN2O
• Molecular Mass: 372.58877
• Monoisotopic Mass: 371.95263863
• SMILES: C(=O)(c1c(I)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1ccccc1I)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H10ClIN2O/c14-10-6-5-8(7-12(10)16)17-13(18)9-3-1-2-4-11(9)15/h1-7H,16H2,(H,17,18)
• InChIKey: WFZAAYCXPOUSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-iodobenzamide
• Synonyms: N-(3-amino-4-chlorophenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD09045617
• PubChem SID: 164318359
• PubChem CID: 16773277

CALCULATED PROPERTIES

• Acid pKa: 12.1619425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7689638
• LogD (pH = 7.4): 3.7691839
• Log P: 3.769194
• Molar Refractivity: 84.4592 cm^3
• Polarizability: 31.104786 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): 2.637

Product Information

• Purity: 95%