N-(5-chloro-2-methoxyphenyl)-3-oxobutanamide

• ChemBase ID: 232417
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)CC(=O)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)C)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
• InChIKey: HSGGSKCDDPPKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-oxobutanamide
• Synonyms: N-(5-Chloro-2-methoxy-phenyl)-3-oxo-butyramide; N-(5-Chloro-2-Methoxyphenyl)-3-oxobutanaMide

Database IDs

• CAS Number: 52793-11-0
• MDL Number: MFCD00026252
• PubChem SID: 164288327
• PubChem CID: 98791

CALCULATED PROPERTIES

• Acid pKa: 10.369461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8791777
• LogD (pH = 7.4): 1.8787186
• Log P: 1.8791835
• Molar Refractivity: 62.0842 cm^3
• Polarizability: 23.407885 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%; 97%