3-acetyl-6-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 238447
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(c(=O)oc2c(c1)cc(N(CC)CC)cc2)C(=O)C
• Canonical SMILES: CCN(c1ccc2c(c1)cc(c(=O)o2)C(=O)C)CC
• InChI: InChI=1S/C15H17NO3/c1-4-16(5-2)12-6-7-14-11(8-12)9-13(10(3)17)15(18)19-14/h6-9H,4-5H2,1-3H3
• InChIKey: DMNGMBRXEZVLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6-(diethylamino)chromen-2-one
• Synonyms: 3-acetyl-6-(diethylamino)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD06660519
• PubChem SID: 164294357
• PubChem CID: 3690677

CALCULATED PROPERTIES

• Acid pKa: 18.373928
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.377326
• LogD (pH = 7.4): 2.5197332
• Log P: 2.521888
• Molar Refractivity: 75.0998 cm^3
• Polarizability: 27.957478 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%