3-amino-2-(benzyloxy)-5-chlorophenyl benzoate

• ChemBase ID: 51126
• Molecular Formular: C20H16ClNO3
• Molecular Mass: 353.79894
• Monoisotopic Mass: 353.08187106
• SMILES: c1(c(c(cc(c1)Cl)N)OCc1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: Clc1cc(OC(=O)c2ccccc2)c(c(c1)N)OCc1ccccc1
• InChI: InChI=1S/C20H16ClNO3/c21-16-11-17(22)19(24-13-14-7-3-1-4-8-14)18(12-16)25-20(23)15-9-5-2-6-10-15/h1-12H,13,22H2
• InChIKey: LCBIVEAKBAMSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(benzyloxy)-5-chlorophenyl benzoate
• IUPAC Traditional name: 3-amino-2-(benzyloxy)-5-chlorophenyl benzoate
• Synonyms: 3-amino-2-(benzyloxy)-5-chlorophenyl benzenecarboxylate; 3-Amino-2-(benzyloxy)-5-chlorophenyl-benzenecarboxylate; 3-(Benzoyloxy)-2-(benzyloxy)-5-chloroaniline; 3-Amino-2-(benzyloxy)-5-chlorophenyl benzoate 95+%

Database IDs

• MDL Number: MFCD16140258
• PubChem SID: 162055889
• PubChem CID: 49757525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9753776
• LogD (pH = 7.4): 4.9765863
• Log P: 4.9766016
• Molar Refractivity: 98.4419 cm^3
• Polarizability: 37.59014 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

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

Product Information

• Purity: >95%