2-oxo-2-phenylethyl 2-amino-3,5-dichlorobenzoate

• ChemBase ID: 41439
• Molecular Formular: C15H11Cl2NO3
• Molecular Mass: 324.15874
• Monoisotopic Mass: 323.01159858
• SMILES: c1(c(c(cc(c1)Cl)Cl)N)C(=O)OCC(=O)c1ccccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)OCC(=O)c1ccccc1)N
• InChI: InChI=1S/C15H11Cl2NO3/c16-10-6-11(14(18)12(17)7-10)15(20)21-8-13(19)9-4-2-1-3-5-9/h1-7H,8,18H2
• InChIKey: PWLIKKANXWJIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 2-amino-3,5-dichlorobenzoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 2-amino-3,5-dichlorobenzoate
• Synonyms: 2-Oxo-2-phenylethyl 2-amino-3,5-dichlorobenzenecarboxylate

Database IDs

• MDL Number: MFCD06557573
• PubChem SID: 162046202
• PubChem CID: 2585998

CALCULATED PROPERTIES

• Acid pKa: 13.716637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2381063
• LogD (pH = 7.4): 4.238108
• Log P: 4.2381086
• Molar Refractivity: 82.295 cm^3
• Polarizability: 31.176252 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%