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Bifendate

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Category Human immunodeficiency Virus (HIV)
CAS 73536-69-3
Description Bifendate is a synthetic intermediate of schisandrin C, a dibenzocyclooctadiene derivative derived from lignans used in traditional medicine and also a anti-HBV drug used in the treatment of chronic hepatitis B. It has been used in some countries as a hepatoprotectant adjuvant in the treatment of liver diseases, such as chronic viral hepatitis or drug-induced hepatic damage.
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Product Information

Synonyms 7,7'-Dimethoxy-[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic Acid 5,5'-Dimethyl Ester; DDB; Dimethyl 4,4'-Dimethoxy-5,6,5',6'-di(methylenedioxy)biphenyl-2,2'-dicarboxylate; Dimethyl dicarboxylate Biphenyl; α-DDB
IUPAC Name methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
Molecular Weight 418.36
Molecular Formula C20H18O10
Canonical SMILES COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
InChI InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
InChIKey JMZOMFYRADAWOG-UHFFFAOYSA-N
Boiling Point 606.9±55.0 °C at 760 mmHg
Melting Point 179-181°C
Flash Point 265.9±31.5 °C
Purity 97.0%~103.0%
Density 1.4±0.1 g/cm3
Solubility In Vitro:
DMSO : 50 mg/mL(119.52 mM;Need ultrasonic)
H2O : 1 mg/mL(2.39 mM;ultrasonic and warming and heat to 80°C)
In Vivo:
1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline
Solubility: ≥ 2.5 mg/mL (5.98 mM); Clear solution
2.Add each solvent one by one:10% DMSO >> 90%corn oil
Solubility: ≥ 2.5 mg/mL (5.98 mM); Clear solution
Appearance White crystalline powder
Application Cytochrome P-450 Enzyme Inhibitors
Storage 4°C, protect from light, stored under nitrogen
* In solvent :
-80°C 6 months;
-20°C 1 month (protect from light, stored under nitrogen)
Complexity 587
Exact Mass 418.08999677
Index Of Refraction 1.580
PSA 107.98000
Target HBV
Vapor Pressure 0.0±1.7 mmHg at 25°C
XLogP3-AA 2.8

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