N-(4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)acetamide

• ChemBase ID: 93003
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: O1CCC(=O)c2c1ccc(c2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C11H11NO3/c1-7(13)12-8-2-3-11-9(6-8)10(14)4-5-15-11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: IASWWLNIFLMDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)acetamide
• IUPAC Traditional name: N-(4-oxo-2,3-dihydro-1-benzopyran-6-yl)acetamide
• Synonyms: N-(3,4-Dihydro-4-oxo-2H-chromen-6-yl)acetamide; 6-Acetamidochroman-4-one; N-(4-Oxochroman-6-yl)acetamide 98%; 6-Acetyaminochroman-4-one; N-(4-Oxo-chroman-6-yl)-acetamide

Database IDs

• CAS Number: 103646-29-3
• MDL Number: MFCD06202343
• PubChem SID: 162079701
• PubChem CID: 40468294

CALCULATED PROPERTIES

• Acid pKa: 14.119848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5492742
• LogD (pH = 7.4): 0.5492741
• Log P: 0.5492742
• Molar Refractivity: 55.9273 cm^3
• Polarizability: 20.75729 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%