methyl 2-(2-chloroacetamido)-2-phenylacetate

• ChemBase ID: 76606
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: N(C(=O)CCl)C(c1ccccc1)C(=O)OC
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)C(=O)OC
• InChI: InChI=1S/C11H12ClNO3/c1-16-11(15)10(13-9(14)7-12)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,13,14)
• InChIKey: WUPUVHBMCLHMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-2-phenylacetate
• Synonyms: methyl-2-[(chloroacetyl)amino]-2-phenylacetate; Methyl [(chloroacetyl)amino](phenyl)acetate; N-(Chloroacetyl)-DL-phenylglycine methyl ester

Database IDs

• MDL Number: MFCD05664578
• PubChem SID: 162041510
• PubChem CID: 4912755

CALCULATED PROPERTIES

• Acid pKa: 9.646837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2910109
• LogD (pH = 7.4): 1.2888657
• Log P: 1.2910383
• Molar Refractivity: 59.3274 cm^3
• Polarizability: 23.39099 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.649

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%