N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloroacetamide

• ChemBase ID: 235659
• Molecular Formular: C11H12BrClN2O2
• Molecular Mass: 319.58218
• Monoisotopic Mass: 317.97706731
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C11H12BrClN2O2/c1-7-4-8(12)2-3-9(7)15-11(17)6-14-10(16)5-13/h2-4H,5-6H2,1H3,(H,14,16)(H,15,17)
• InChIKey: APRUFSPQGDJZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloroacetamide
• IUPAC Traditional name: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloroacetamide
• Synonyms: N-{2-[(4-bromo-2-methylphenyl)amino]-2-oxoethyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD06341996
• PubChem SID: 164291569
• PubChem CID: 2079404

CALCULATED PROPERTIES

• Acid pKa: 9.613425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9251611
• LogD (pH = 7.4): 1.9228449
• Log P: 1.9251908
• Molar Refractivity: 71.1417 cm^3
• Polarizability: 26.668776 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%