N-(3-amino-2-methylphenyl)-2-iodobenzamide

• ChemBase ID: 261308
• Molecular Formular: C14H13IN2O
• Molecular Mass: 352.17029
• Monoisotopic Mass: 352.00726105
• SMILES: C(=O)(c1c(I)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)NC(=O)c1ccccc1I
• InChI: InChI=1S/C14H13IN2O/c1-9-12(16)7-4-8-13(9)17-14(18)10-5-2-3-6-11(10)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: QXEZPECMHRQWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045348
• PubChem SID: 164317218
• PubChem CID: 16773015

CALCULATED PROPERTIES

• Acid pKa: 12.675165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6734855
• LogD (pH = 7.4): 3.678504
• Log P: 3.6785705
• Molar Refractivity: 84.6956 cm^3
• Polarizability: 30.897236 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%