3-acetyl-5-({[2-(dimethylamino)ethyl]amino}methyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 811836
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: O=c1oc2cc(cc(c2cc1C(=O)C)CNCCN(C)C)O
• Canonical SMILES: CN(CCNCc1cc(O)cc2c1cc(C(=O)C)c(=O)o2)C
• InChI: InChI=1S/C16H20N2O4/c1-10(19)13-8-14-11(9-17-4-5-18(2)3)6-12(20)7-15(14)22-16(13)21/h6-8,17,20H,4-5,9H2,1-3H3
• InChIKey: KSNIUKILFXDASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5-({[2-(dimethylamino)ethyl]amino}methyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-5-({[2-(dimethylamino)ethyl]amino}methyl)-7-hydroxychromen-2-one
• Synonyms: 3-ACETYL-5-DIMETHYLAMINOETHYLAMINOMETHYL-7-HYDROXYCOUMARIN

CALCULATED PROPERTIES

• Acid pKa: 7.0060043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5460805
• LogD (pH = 7.4): -0.22859313
• Log P: -0.15780737
• Molar Refractivity: 84.422 cm^3
• Polarizability: 32.32177 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%