N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

• ChemBase ID: 107464
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: COc1cc(Cl)c(OC)cc1NC(=O)CC(=O)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)CC(=O)C)OC
• InChI: InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
• InChIKey: MOUVJGIRLPZEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
• Synonyms: ACETOACET-2,5-DIMETHOXY-4-CHLOROANILIDE; N-(4-Chloro-2,5-diMethoxyphenyl)-3-oxobutanaMide

Database IDs

• CAS Number: 4433-79-8
• PubChem SID: 162094566
• PubChem CID: 78170

CALCULATED PROPERTIES

• Acid pKa: 10.370494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7215065
• LogD (pH = 7.4): 1.7210485
• Log P: 1.7215123
• Molar Refractivity: 68.5474 cm^3
• Polarizability: 25.983828 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203828

MP Biomedicals Rare Chemical collection