propyl 4-(2-chloroacetamido)benzoate

• ChemBase ID: 233388
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C12H14ClNO3/c1-2-7-17-12(16)9-3-5-10(6-4-9)14-11(15)8-13/h3-6H,2,7-8H2,1H3,(H,14,15)
• InChIKey: LMCSWUWSJNOMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01181297
• PubChem SID: 164289298
• PubChem CID: 1591476

CALCULATED PROPERTIES

• Acid pKa: 12.798927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6311073
• LogD (pH = 7.4): 2.6311057
• Log P: 2.6311073
• Molar Refractivity: 66.9721 cm^3
• Polarizability: 25.183918 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%