7-hydroxy-2,5-dimethyl-4H-chromen-4-one

• ChemBase ID: 125733
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: O=c1c2c(oc(c1)C)cc(O)cc2C
• Canonical SMILES: Oc1cc(C)c2c(c1)oc(cc2=O)C
• InChI: InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
• InChIKey: CRNGFKXWIYTEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,5-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: altechromone A
• Synonyms: Altechromone A; Altechromone A

Database IDs

• CAS Number: 38412-47-4
• PubChem SID: 162220083
• PubChem CID: 5316891
• CHEMBL: 509319
• Chemspider ID: 4475859
• Wikipedia Title: Altechromone_A

CALCULATED PROPERTIES

• Acid pKa: 6.646188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0516598
• LogD (pH = 7.4): 1.2734431
• Log P: 2.0814095
• Molar Refractivity: 54.1293 cm^3
• Polarizability: 19.825659 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true