2-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase ID: 117809
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c1(c(cc(cc1OC)CNC(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16ClNO4/c1-16-9-4-8(7-14-11(15)6-13)5-10(17-2)12(9)18-3/h4-5H,6-7H2,1-3H3,(H,14,15)
• InChIKey: YZWMCMKHKYSDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(3,4,5-trimethoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD08444153
• PubChem SID: 162090002
• PubChem CID: 16226957

CALCULATED PROPERTIES

• Acid pKa: 12.553431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98219085
• LogD (pH = 7.4): 0.98218817
• Log P: 0.98219085
• Molar Refractivity: 68.118 cm^3
• Polarizability: 26.521978 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Partition Coefficient: 1.20048
• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%; 95+%