2-chloro-N-{[(2-chlorophenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 233263
• Molecular Formular: C11H12Cl2N2O2
• Molecular Mass: 275.13118
• Monoisotopic Mass: 274.02758299
• SMILES: C(=O)(Nc1c(Cl)cccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C11H12Cl2N2O2/c1-15(11(17)6-12)7-10(16)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H,14,16)
• InChIKey: TYDBVPVIEUGZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635922
• PubChem SID: 164289173
• PubChem CID: 2452311

CALCULATED PROPERTIES

• Acid pKa: 12.202577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4707375
• LogD (pH = 7.4): 1.470731
• Log P: 1.4707375
• Molar Refractivity: 68.1792 cm^3
• Polarizability: 25.7498 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%