N-(5-amino-2-methylphenyl)-2-iodobenzamide

• ChemBase ID: 264383
• Molecular Formular: C14H13IN2O
• Molecular Mass: 352.17029
• Monoisotopic Mass: 352.00726105
• SMILES: C(=O)(c1c(I)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccccc1I)C
• InChI: InChI=1S/C14H13IN2O/c1-9-6-7-10(16)8-13(9)17-14(18)11-4-2-3-5-12(11)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: KQZGIMVVOASONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-iodobenzamide
• Synonyms: N-(5-amino-2-methylphenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD09046311
• PubChem SID: 164320293
• PubChem CID: 16773942

CALCULATED PROPERTIES

• Acid pKa: 12.630567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.662274
• LogD (pH = 7.4): 3.678359
• Log P: 3.6785705
• Molar Refractivity: 84.6956 cm^3
• Polarizability: 30.89644 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%