methyl 2-[2-(4-chlorophenyl)acetamido]propanoate

• ChemBase ID: 241903
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(NC(C(=O)OC)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)C(NC(=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H14ClNO3/c1-8(12(16)17-2)14-11(15)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: QTDYIOMAYBRIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-chlorophenyl)acetamido]propanoate
• IUPAC Traditional name: methyl 2-[2-(4-chlorophenyl)acetamido]propanoate
• Synonyms: methyl 2-[2-(4-chlorophenyl)acetamido]propanoate

Database IDs

• MDL Number: MFCD13227133
• PubChem SID: 164297813
• PubChem CID: 60638078

CALCULATED PROPERTIES

• Acid pKa: 11.551194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8244135
• LogD (pH = 7.4): 1.8243867
• Log P: 1.8244139
• Molar Refractivity: 64.2369 cm^3
• Polarizability: 25.262835 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%