3-acetyl-7-hydroxy-5-(2-hydroxyethyl)-2H-chromen-2-one

• ChemBase ID: 811834
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: O=c1oc2cc(cc(c2cc1C(=O)C)CCO)O
• Canonical SMILES: OCCc1cc(O)cc2c1cc(C(=O)C)c(=O)o2
• InChI: InChI=1S/C13H12O5/c1-7(15)10-6-11-8(2-3-14)4-9(16)5-12(11)18-13(10)17/h4-6,14,16H,2-3H2,1H3
• InChIKey: QKRKOBHHWDDJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-7-hydroxy-5-(2-hydroxyethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-7-hydroxy-5-(2-hydroxyethyl)chromen-2-one
• Synonyms: 3-ACETYL-5-HYDROXYETHYL-7-HYDROXY-COUMARIN

CALCULATED PROPERTIES

• Acid pKa: 7.373594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9122394
• LogD (pH = 7.4): 0.606445
• Log P: 0.91797435
• Molar Refractivity: 64.7258 cm^3
• Polarizability: 24.339828 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%