N-(3-chloro-2-methylphenyl)-3-oxobutanamide

• ChemBase ID: 251120
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)C
• Canonical SMILES: Cc1c(NC(=O)CC(=O)C)cccc1Cl
• InChI: InChI=1S/C11H12ClNO2/c1-7(14)6-11(15)13-10-5-3-4-9(12)8(10)2/h3-5H,6H2,1-2H3,(H,13,15)
• InChIKey: NBLAONBKZUTBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-chloro-2-methylphenyl)-3-oxobutanamide
• Synonyms: N-(3-chloro-2-methylphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 20139-54-2
• MDL Number: MFCD00135508
• PubChem SID: 164307030
• PubChem CID: 296085

CALCULATED PROPERTIES

• Acid pKa: 10.670963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5502732
• LogD (pH = 7.4): 2.5500438
• Log P: 2.5502763
• Molar Refractivity: 60.6622 cm^3
• Polarizability: 22.621695 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%