N-(4-methoxyphenyl)-3-oxobutanamide

• ChemBase ID: 69640
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(CC(=O)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: SWAJJKROCOJICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-3-oxobutanamide
• Synonyms: p-Acetoacetanisidide

Database IDs

• CAS Number: 5437-98-9
• MDL Number: MFCD00008783
• PubChem SID: 162035366
• PubChem CID: 21576

CALCULATED PROPERTIES

• Acid pKa: 10.755224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2751365
• LogD (pH = 7.4): 1.2749474
• Log P: 1.2751389
• Molar Refractivity: 57.2794 cm^3
• Polarizability: 21.495075 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%