2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one hydrate

• ChemBase ID: 130625
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: c1cc(c(cc1c1c(c(=O)c2ccc(cc2o1)O)O)O)O.O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O
• InChI: InChI=1S/C15H10O6.H2O/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7;/h1-6,16-18,20H;1H2
• InChIKey: GYHFUROKCOMWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one hydrate
• IUPAC Traditional name: viset hydrate
• Synonyms: Fisetin; 3,3′,4′,7-Tetra-hydroxy-flavone; 5-Deoxyquercetin; Natural Brown 1; 3,3′,4′,7-四羟基黄酮; 紫铆素; 非瑟素; 漆黄素

Database IDs

• CAS Number: 345909-34-4
• EC Number: 208-434-4
• MDL Number: MFCD04220857
• Beilstein Number: 292829
• PubChem SID: 24894801; 24894880; 162224903; 24870059
• PubChem CID: 16213065
• Color Index Number: 75620

CALCULATED PROPERTIES

• Acid pKa: 6.318016
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.748803
• LogD (pH = 7.4): 0.6970341
• Log P: 1.8098648
• Molar Refractivity: 74.8813 cm^3
• Polarizability: 27.759434 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >330 °C(lit.)

Safety Information

• RTECS: LK9250000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CDC2(983), CDK5(1020), CDK6(1021), CYP1A2(1544), GSK3A(2931)mouse ... Hexa(15211)rat ... Il4(287287), Tnf(24835)

Product Information

• Purity: ≥98%; ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C15H10O6 · xH2O

DETAILS

Sigma Aldrich - F505

Packaging
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - F4043

Other Notes
存在于许多木本植物中的棕色颜料
包装
100, 500 mg in poly bottle