3-chloro-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 268452
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c1(c(cc(cc1OC)NC(=O)CCCl)OC)OC
• Canonical SMILES: ClCCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16ClNO4/c1-16-9-6-8(14-11(15)4-5-13)7-10(17-2)12(9)18-3/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: PDNUCPADTCCWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3,4,5-trimethoxyphenyl)propanamide
• Synonyms: 3-chloro-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD00524921
• PubChem SID: 164324362
• PubChem CID: 17764492

CALCULATED PROPERTIES

• Acid pKa: 13.846381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.512299
• LogD (pH = 7.4): 1.5122988
• Log P: 1.512299
• Molar Refractivity: 69.7632 cm^3
• Polarizability: 26.511473 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%