2-chloro-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase ID: 251692
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC(=O)CCl
• Canonical SMILES: COc1cc(OC)c(cc1CNC(=O)CCl)OC
• InChI: InChI=1S/C12H16ClNO4/c1-16-9-5-11(18-3)10(17-2)4-8(9)7-14-12(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,15)
• InChIKey: JQOGVMZRSUZOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(2,4,5-trimethoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD09040358
• PubChem SID: 164307602
• PubChem CID: 16226959

CALCULATED PROPERTIES

• Acid pKa: 12.529605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98219085
• LogD (pH = 7.4): 0.982188
• Log P: 0.98219085
• Molar Refractivity: 68.118 cm^3
• Polarizability: 26.519888 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%