3-[2-chloro-N-(2-methoxyphenyl)acetamido]propanamide

• ChemBase ID: 251925
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N(c1c(OC)cccc1)(C(=O)CCl)CCC(=O)N
• Canonical SMILES: ClCC(=O)N(c1ccccc1OC)CCC(=O)N
• InChI: InChI=1S/C12H15ClN2O3/c1-18-10-5-3-2-4-9(10)15(12(17)8-13)7-6-11(14)16/h2-5H,6-8H2,1H3,(H2,14,16)
• InChIKey: GPHHXVHDLHZLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-N-(2-methoxyphenyl)acetamido]propanamide
• IUPAC Traditional name: 3-[2-chloro-N-(2-methoxyphenyl)acetamido]propanamide
• Synonyms: 3-[(chloroacetyl)(2-methoxyphenyl)amino]propanamide

Database IDs

• MDL Number: MFCD09040372
• PubChem SID: 164307835
• PubChem CID: 16227047

CALCULATED PROPERTIES

• Acid pKa: 15.292949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3627482
• LogD (pH = 7.4): 0.36274824
• Log P: 0.36274824
• Molar Refractivity: 67.8595 cm^3
• Polarizability: 26.354984 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%