7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 310647
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)N(CC)CC)CO
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2C)CO)CC
• InChI: InChI=1S/C15H19NO3/c1-4-16(5-2)11-6-7-12-10(3)13(9-17)15(18)19-14(12)8-11/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: XGPAGXKXJDKNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(diethylamino)-3-(hydroxymethyl)-4-methylchromen-2-one
• Synonyms: 7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 127321-51-1
• MDL Number: MFCD00228056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9977223
• LogD (pH = 7.4): 2.0189164
• Log P: 2.0191934
• Molar Refractivity: 75.8882 cm^3
• Polarizability: 28.503134 Å^3
• Polar Surface Area: 49.77 Å^2