N-(4-butanoyl-3-hydroxyphenyl)acetamide

• ChemBase ID: 85838
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(c1cc(c(cc1)C(=O)CCC)O)C(=O)C
• Canonical SMILES: CCCC(=O)c1ccc(cc1O)NC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-3-4-11(15)10-6-5-9(7-12(10)16)13-8(2)14/h5-7,16H,3-4H2,1-2H3,(H,13,14)
• InChIKey: RSBIKRQPSYDRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanoyl-3-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(4-butanoyl-3-hydroxyphenyl)acetamide
• Synonyms: N1-(4-butyryl-3-hydroxyphenyl)acetamide

Database IDs

• CAS Number: 28583-62-2
• MDL Number: MFCD00276573
• PubChem SID: 162072954
• PubChem CID: 119989

CALCULATED PROPERTIES

• Acid pKa: 9.819469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2601223
• LogD (pH = 7.4): 2.2585053
• Log P: 2.2601428
• Molar Refractivity: 62.5326 cm^3
• Polarizability: 23.241888 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH