6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 112055
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: Cc1c(C)c2c(oc1=O)cc(O)c(O)c2
• Canonical SMILES: Oc1cc2c(cc1O)oc(=O)c(c2C)C
• InChI: InChI=1S/C11H10O4/c1-5-6(2)11(14)15-10-4-9(13)8(12)3-7(5)10/h3-4,12-13H,1-2H3
• InChIKey: PXTMNPOEAJPRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dihydroxy-3,4-dimethylchromen-2-one
• Synonyms: DIMETHYL ESCULETIN; 6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one

Database IDs

• CAS Number: 120-08-1
• PubChem SID: 162097194
• PubChem CID: 16394696

CALCULATED PROPERTIES

• Acid pKa: 7.8602552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8692969
• LogD (pH = 7.4): 1.7430167
• Log P: 1.8711741
• Molar Refractivity: 54.1495 cm^3
• Polarizability: 20.619865 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05222356

MP Biomedicals Rare Chemical collection