ethyl 2-[2-(4-chlorophenyl)acetamido]acetate

• ChemBase ID: 243703
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(NCC(=O)OCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)CNC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO3/c1-2-17-12(16)8-14-11(15)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: XBJRLLFFZUBSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-chlorophenyl)acetamido]acetate
• IUPAC Traditional name: ethyl 2-[2-(4-chlorophenyl)acetamido]acetate
• Synonyms: ethyl 2-[2-(4-chlorophenyl)acetamido]acetate

Database IDs

• MDL Number: MFCD01131964
• PubChem SID: 164299613
• PubChem CID: 1905085

CALCULATED PROPERTIES

• Acid pKa: 11.733169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6124573
• LogD (pH = 7.4): 1.6124396
• Log P: 1.6124575
• Molar Refractivity: 64.4916 cm^3
• Polarizability: 25.262835 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%