methyl 4-amino-3-(benzyloxy)-5-iodobenzoate

• ChemBase ID: 45066
• Molecular Formular: C15H14INO3
• Molecular Mass: 383.18103
• Monoisotopic Mass: 383.00184131
• SMILES: c1(c(cc(C(=O)OC)cc1I)OCc1ccccc1)N
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c(c(c1)I)N
• InChI: InChI=1S/C15H14INO3/c1-19-15(18)11-7-12(16)14(17)13(8-11)20-9-10-5-3-2-4-6-10/h2-8H,9,17H2,1H3
• InChIKey: MMBLBZRROVYJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(benzyloxy)-5-iodobenzoate
• IUPAC Traditional name: methyl 4-amino-3-(benzyloxy)-5-iodobenzoate
• Synonyms: Methyl 4-amino-3-(benzyloxy)-5-iodobenzenecarboxylate; Methyl 4-amino-3-(benzyloxy)-5-iodobenzoate

Database IDs

• MDL Number: MFCD12827829
• PubChem SID: 162049829
• PubChem CID: 45588356

CALCULATED PROPERTIES

• Acid pKa: 17.525467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6434195
• LogD (pH = 7.4): 3.6435416
• Log P: 3.6435432
• Molar Refractivity: 87.222 cm^3
• Polarizability: 33.121326 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

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

Product Information

• Purity: >95%