3-acetyl-7-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 88461
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: o1c2cc(ccc2cc(c1=O)C(=O)C)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)C)CC
• InChI: InChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3
• InChIKey: JQYDECSZBZCKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-7-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-7-(diethylamino)chromen-2-one
• Synonyms: 3-Acetyl-7-(diethylamino)-2H-chromen-2-one; 3-Acetyl-7-(diethylamino)-2H-chromen-2-one; 3-Acetyl-7-(diethylamino)-2-oxo-2H-chromene; 3-Acetyl-7-(diethylamino)coumarin

Database IDs

• CAS Number: 74696-96-1
• MDL Number: MFCD00068687
• PubChem SID: 162075412
• PubChem CID: 688763

CALCULATED PROPERTIES

• Acid pKa: 18.36887
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5013146
• LogD (pH = 7.4): 2.521623
• Log P: 2.521888
• Molar Refractivity: 75.0998 cm^3
• Polarizability: 27.957638 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.408
• Hydrophobicity(logP): 2.635

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%