2-chloro-N-{[(3-chloro-2-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 249397
• Molecular Formular: C11H12Cl2N2O2
• Molecular Mass: 275.13118
• Monoisotopic Mass: 274.02758299
• SMILES: c1(c(NC(=O)CNC(=O)CCl)cccc1Cl)C
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C11H12Cl2N2O2/c1-7-8(13)3-2-4-9(7)15-11(17)6-14-10(16)5-12/h2-4H,5-6H2,1H3,(H,14,16)(H,15,17)
• InChIKey: RTOOBADLSRNLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(3-chloro-2-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[(3-chloro-2-methylphenyl)carbamoyl]methyl}acetamide
• Synonyms: 2-chloro-N-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}acetamide

Database IDs

• MDL Number: MFCD06655772
• PubChem SID: 164305307
• PubChem CID: 4962345

CALCULATED PROPERTIES

• Acid pKa: 9.626132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.760454
• LogD (pH = 7.4): 1.7582043
• Log P: 1.7604828
• Molar Refractivity: 68.3237 cm^3
• Polarizability: 25.665796 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%