ethyl 2-[(4-iodo-2-methylphenyl)amino]acetate

• ChemBase ID: 33254
• Molecular Formular: C11H14INO2
• Molecular Mass: 319.13883
• Monoisotopic Mass: 319.00692669
• SMILES: N(c1c(cc(cc1)I)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1C)I
• InChI: InChI=1S/C11H14INO2/c1-3-15-11(14)7-13-10-5-4-9(12)6-8(10)2/h4-6,13H,3,7H2,1-2H3
• InChIKey: JDHKJWNKLTWKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-iodo-2-methylphenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(4-iodo-2-methylphenyl)amino]acetate
• Synonyms: Ethyl [(4-iodo-2-methylphenyl)amino]acetate

Database IDs

• MDL Number: MFCD00455150
• PubChem SID: 160996561
• PubChem CID: 779582

CALCULATED PROPERTIES

• Acid pKa: 16.126226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8689854
• LogD (pH = 7.4): 2.869074
• Log P: 2.869075
• Molar Refractivity: 70.2578 cm^3
• Polarizability: 26.530704 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false