propan-2-yl 4-(2-chloroacetamido)benzoate

• ChemBase ID: 237792
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(OC(C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)OC(C)C
• InChI: InChI=1S/C12H14ClNO3/c1-8(2)17-12(16)9-3-5-10(6-4-9)14-11(15)7-13/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: ACETYTFNTSLETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(2-chloroacetamido)benzoate
• IUPAC Traditional name: isopropyl 4-(2-chloroacetamido)benzoate
• Synonyms: isopropyl 4-[(chloroacetyl)amino]benzoate

Database IDs

• CAS Number: 38064-88-9
• MDL Number: MFCD02337713
• PubChem SID: 164293702
• PubChem CID: 236737

CALCULATED PROPERTIES

• Acid pKa: 12.7980175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5251598
• LogD (pH = 7.4): 2.5251584
• Log P: 2.5251598
• Molar Refractivity: 66.8669 cm^3
• Polarizability: 25.183887 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%