Basic information
- CAS
111897-25-7- Standard SMILES
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2- InChIKey
JMZOMFYRADAWOG-UHFFFAOYSA-N- Molecular formula
- C20H18O10
- Average molar mass
- 418.3 g/mol
- Monoisotopic mass
- 418.08999677
Names & identifiers
- Preferred name
- Bifendate
- IUPAC
- methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
- English name
- Bifendate
- Molecular formula
- C20H18O10
- Molecular weight
- 418.35
Names & synonyms
Bifendate73536-69-3methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylateDimethyl dicarboxylate biphenylDiphenyl dimethyl bicarboxylate0G32E321W1DTXSID40223736ALPHA-DDBRefChem:119773DTXCID70146227BifendatatumDimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate
Show more names
Bifendate,(S)Bifendate-012NaMe:BifendateBifendatatuM APIBifendatatum CPBifendate USP/EP/BPBIFENDATATUM (B.D.D)Bifendatatum(B.D.D)CP
MFCD01751431.alpha.-ddb7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-,dimethyl esterDimethyl 4,4'-Dimethoxy-5,6,5',6'-di(methylenedioxy)biphenyl-2,2'-dicarboxylateCCRIS 7767BRN 5461320biphenyl dimethyl-dicarboxylate
Database identifiers
- CAS
111897-25-7、111897-26-8、73536-69-3
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 587
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 179 · 179-181 °C
- Boiling point
- 606.9 · 606.9±55.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 0.1 mg/mL · Water: < 0.1 mg/mL (insoluble)
- 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
- SMILES
- O1C2=C(OC)C=C(C(OC)=O)C(C3=C4C(=C(OC)C=C3C(OC)=O)OCO4)=C2OC1
Safety & regulation
Safety data
- hs_code
- 2932.99.7000
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBifendate has known human metabolites that include methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate and Mono-O-demethylated bdd.
Applications
UsesBifendate is a synthetic intermediate of Schisandrin C and also a anti-HBV drug used in the treatment of chronic hepatitis B.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
石家庄感拓生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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