methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate

• ChemBase ID: 44828
• Molecular Formular: C11H14INO2
• Molecular Mass: 319.13883
• Monoisotopic Mass: 319.00692669
• SMILES: C(c1cc(c(cc1)N)I)(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)I)N)(C)C
• InChI: InChI=1S/C11H14INO2/c1-11(2,10(14)15-3)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3
• InChIKey: UETQLYCUPBNAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate
• Synonyms: Methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD12025947
• PubChem SID: 162049591
• PubChem CID: 11415906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9537117
• LogD (pH = 7.4): 2.9558794
• Log P: 2.9559073
• Molar Refractivity: 69.2731 cm^3
• Polarizability: 26.604284 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%