ethyl 4-amino-3,5-diiodobenzoate

• ChemBase ID: 83978
• Molecular Formular: C9H9I2NO2
• Molecular Mass: 416.9822
• Monoisotopic Mass: 416.87227453
• SMILES: O=C(c1cc(c(c(c1)I)N)I)OCC
• Canonical SMILES: CCOC(=O)c1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C9H9I2NO2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2,12H2,1H3
• InChIKey: IFLWBYIITJOICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3,5-diiodobenzoate
• IUPAC Traditional name: ethyl 4-amino-3,5-diiodobenzoate
• Synonyms: ethyl 4-amino-3,5-diiodobenzoate

Database IDs

• CAS Number: 5400-81-7
• MDL Number: MFCD00017092
• PubChem SID: 162071094
• PubChem CID: 223138

CALCULATED PROPERTIES

• Acid pKa: 17.348213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3624828
• LogD (pH = 7.4): 3.3624935
• Log P: 3.3624938
• Molar Refractivity: 74.2573 cm^3
• Polarizability: 28.45466 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true