methyl 4-amino-3-(benzyloxy)-5-[2-(trimethylsilyl)ethynyl]benzoate

• ChemBase ID: 45141
• Molecular Formular: C20H23NO3Si
• Molecular Mass: 353.48702
• Monoisotopic Mass: 353.14472013
• SMILES: C(#C[Si](C)(C)C)c1c(c(cc(C(=O)OC)c1)OCc1ccccc1)N
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c(c(c1)C#C[Si](C)(C)C)N
• InChI: InChI=1S/C20H23NO3Si/c1-23-20(22)17-12-16(10-11-25(2,3)4)19(21)18(13-17)24-14-15-8-6-5-7-9-15/h5-9,12-13H,14,21H2,1-4H3
• InChIKey: JZPANYLQNXKNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(benzyloxy)-5-[2-(trimethylsilyl)ethynyl]benzoate
• IUPAC Traditional name: methyl 4-amino-3-(benzyloxy)-5-[2-(trimethylsilyl)ethynyl]benzoate
• Synonyms: methyl 4-amino-3-(benzyloxy)-5-[2-(trimethylsilyl)ethynyl]benzenecarboxylate; Methyl 4-amino-3-(benzyloxy)-5-[2-(trimethylsilyl) ethynyl]benzenecarboxylate

Database IDs

• MDL Number: MFCD12922682
• PubChem SID: 162049904
• PubChem CID: 45588358

CALCULATED PROPERTIES

• Acid pKa: 18.040806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9337244
• LogD (pH = 7.4): 4.9340954
• Log P: 4.9341
• Molar Refractivity: 94.0961 cm^3
• Polarizability: 39.028416 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%