ethyl 2-(2-chloro-N-phenylacetamido)acetate

• ChemBase ID: 232773
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: N(C(=O)CCl)(CC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)CN(c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C12H14ClNO3/c1-2-17-12(16)9-14(11(15)8-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: SGQRYQFBLARGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-N-phenylacetamido)acetate
• IUPAC Traditional name: ethyl 2-(2-chloro-N-phenylacetamido)acetate
• Synonyms: ethyl [(chloroacetyl)(phenyl)amino]acetate

Database IDs

• CAS Number: 51114-26-2
• MDL Number: MFCD04035421
• PubChem SID: 164288683
• PubChem CID: 2060522

CALCULATED PROPERTIES

• Acid pKa: 16.72112
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5930514
• LogD (pH = 7.4): 1.5930514
• Log P: 1.5930514
• Molar Refractivity: 64.3924 cm^3
• Polarizability: 25.211508 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 135°C
• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%