N-(2-methoxyphenyl)-3-oxobutanamide

• ChemBase ID: 109504
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COc1ccccc1NC(=O)CC(=O)C
• Canonical SMILES: COc1ccccc1NC(=O)CC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: KYYRTDXOHQYZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: acetoacet-o-anisidide
• Synonyms: ACETOACET-o-ANISIDIDE; N-(2-Methoxyphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 92-15-9
• MDL Number: MFCD00008781
• PubChem SID: 162096258
• PubChem CID: 7078

CALCULATED PROPERTIES

• Acid pKa: 10.504501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2751346
• LogD (pH = 7.4): 1.2747982
• Log P: 1.2751389
• Molar Refractivity: 57.2794 cm^3
• Polarizability: 21.497072 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05211332

MP Biomedicals Rare Chemical collection