5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 290185
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C1CCOc2c1c(OC)cc(OC)c2
• Canonical SMILES: COc1cc(OC)c2c(c1)OCCC2=O
• InChI: InChI=1S/C11H12O4/c1-13-7-5-9(14-2)11-8(12)3-4-15-10(11)6-7/h5-6H,3-4H2,1-2H3
• InChIKey: XZDATLYQNQGRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,7-Dimethoxychroman-4-one

Database IDs

• CAS Number: 54107-66-3
• PubChem SID: 180675716
• PubChem CID: 12777086

CALCULATED PROPERTIES

• Acid pKa: 14.151281
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9962213
• LogD (pH = 7.4): 0.99622124
• Log P: 0.9962213
• Molar Refractivity: 53.9907 cm^3
• Polarizability: 20.925243 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%