2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 234865
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: c1(NC(=O)CNC(=O)CCl)c(ccc(c1)C)OC
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C12H15ClN2O3/c1-8-3-4-10(18-2)9(5-8)15-12(17)7-14-11(16)6-13/h3-5H,6-7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: KZUQPLKJLQVAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[(2-methoxy-5-methylphenyl)carbamoyl]methyl}acetamide
• Synonyms: 2-chloro-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}acetamide

Database IDs

• MDL Number: MFCD06337041
• PubChem SID: 164290775
• PubChem CID: 2120330

CALCULATED PROPERTIES

• Acid pKa: 10.30866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9987609
• LogD (pH = 7.4): 0.9982917
• Log P: 0.9987669
• Molar Refractivity: 69.9821 cm^3
• Polarizability: 26.282192 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%