7-hydroxy-6,8-dimethoxy-2H-chromen-2-one

• ChemBase ID: 127893
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: O=c1oc2c(OC)c(O)c(OC)cc2cc1
• Canonical SMILES: COc1c(O)c(OC)cc2c1oc(=O)cc2
• InChI: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
• InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6,8-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-6,8-dimethoxychromen-2-one
• Synonyms: 6,8-Dimethoxyumbelliferone; 7-Hydroxy-6,8-dimethoxychromen-2-one; 7-Hydroxy-6,8-dimethoxycoumarin; Isofraxidin; Isofraxidin

Database IDs

• CAS Number: 486-21-5
• MDL Number: MFCD00221757
• Beilstein Number: 202652
• PubChem SID: 162222210
• PubChem CID: 5318565
• Chemspider ID: 4477107
• Wikipedia Title: Isofraxidin

CALCULATED PROPERTIES

• Acid pKa: 7.7685647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.162136
• LogD (pH = 7.4): 1.011149
• Log P: 1.1644517
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 21.411703 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C11H10O5