7-hydroxy-5-(2-hydroxypropyl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 304920
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1c(cc2c(c1CC(O)C)c(=O)cc(o2)C)O
• Canonical SMILES: CC(Cc1cc(O)cc2c1c(=O)cc(o2)C)O
• InChI: InChI=1S/C13H14O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-7,14-15H,3H2,1-2H3
• InChIKey: QZKFRERFOBUQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-(2-hydroxypropyl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-5-(2-hydroxypropyl)-2-methylchromen-4-one
• Synonyms: NC; Dihydrocassiachromone

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 6.580426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4714546
• LogD (pH = 7.4): 0.644203
• Log P: 1.5058744
• Molar Refractivity: 65.0778 cm^3
• Polarizability: 24.139654 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder