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Bifendate

CAT: 0931-T3273-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T3273-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
73536-69-3
Target
P-gp, HBV, Autophagy, ATG, Reverse Transcriptase, Cytochromes P450, p62
Related Pathways
Metabolism, Membrane transporter/Ion channel, Neuroscience, Autophagy, Microbiology/Virology
Purity
>99.99%
Bioactivity
Bifendate (Bifendatatum) is commonly used to treat the transaminase elevation that caused by viral hepatitis and drug-induced liver injury.
Smiles
C(OC)(=O)C=1C(=C2C(=C(OC)C1)OCO2)C3=C4C(=C(OC)C=C3C(OC)=O)OCO4
Molecular Formula
C20H18O10
Molecular Weight
418.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bifendate
CAS Number73536-69-3
PubChem CID108213
IUPAC Namemethyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
Molecular FormulaC20H18O10
Molecular Weight418.3
XLogP2.8
Topological Polar Surface Area108
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity587
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
Chemical Structure
2D Structure
2D structure of Bifendate
CAS: 73536-69-3
CID: 108213
Formula: C20H18O10
MW: 418.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.3
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass418.08999677
Monoisotopic Mass418.08999677
Topological Polar Surface Area108 Ų
Heavy Atom Count30
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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