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

• ChemBase ID: 50961
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(cc(C(=O)OC)cc1OC)N)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)N)C(=O)OC
• InChI: InChI=1S/C16H17NO4/c1-19-14-9-12(16(18)20-2)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,10,17H2,1-2H3
• InChIKey: OSXATOQGFODCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(benzyloxy)-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-(benzyloxy)-5-methoxybenzoate
• Synonyms: 2-(Benzyloxy)-3-methoxy-5-(methoxycarbonyl)aniline; 3-Amino-2-(benzyloxy)-5-(methoxycarbonyl)anisole; Methyl 3-amino-4-(benzyloxy)-5-methoxybenzoate 95+%; Methyl 3-amino-4-(benzyloxy)-5-methoxybenzenecarboxylate

Database IDs

• MDL Number: MFCD14584787
• PubChem SID: 162055724
• PubChem CID: 49757502

CALCULATED PROPERTIES

• Acid pKa: 19.68409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5563576
• LogD (pH = 7.4): 2.5569203
• Log P: 2.5569274
• Molar Refractivity: 80.3227 cm^3
• Polarizability: 30.52 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%