2-chloro-N-{[(2,6-dichlorophenyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 237576
• Molecular Formular: C11H11Cl3N2O2
• Molecular Mass: 309.57624
• Monoisotopic Mass: 307.98861064
• SMILES: c1(NC(=O)CN(C(=O)CCl)C)c(Cl)cccc1Cl
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H11Cl3N2O2/c1-16(10(18)5-12)6-9(17)15-11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3,(H,15,17)
• InChIKey: GLJPMEAEOXKWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,6-dichlorophenyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,6-dichlorophenyl)carbamoyl]methyl}-N-methylacetamide
• Synonyms: 2-chloro-N-{2-[(2,6-dichlorophenyl)amino]-2-oxoethyl}-N-methylacetamide

Database IDs

• MDL Number: MFCD06655087
• PubChem SID: 164293486
• PubChem CID: 3415763

CALCULATED PROPERTIES

• Acid pKa: 11.354298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0747817
• LogD (pH = 7.4): 2.0747364
• Log P: 2.0747821
• Molar Refractivity: 72.984 cm^3
• Polarizability: 27.715551 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%