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

• ChemBase ID: 45067
• Molecular Formular: C15H14BrNO3
• Molecular Mass: 336.18056
• Monoisotopic Mass: 335.01570531
• SMILES: c1(c(cc(C(=O)OC)cc1Br)OCc1ccccc1)N
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c(c(c1)Br)N
• InChI: InChI=1S/C15H14BrNO3/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: JUCFKDDNGJOJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881909-58-6
• MDL Number: MFCD12827830
• PubChem SID: 162049830
• PubChem CID: 45588357

CALCULATED PROPERTIES

• Acid pKa: 17.399326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4832373
• LogD (pH = 7.4): 3.4833498
• Log P: 3.4833512
• Molar Refractivity: 81.4823 cm^3
• Polarizability: 30.78775 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

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

Product Information

• Purity: >95%