Bifendatatum - 10mM in DMSO , CAS No.73536-69-3

CAS: 73536-69-3 Cat. No.: B425736 Molecular Weight: 418.4
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GRADE & PURITY 10mM in DMSO
Synonyms
BDBM50289527 | Tox21_303479 | UNII-0G32E321W1 | 7,7'-Dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester | Dimethyl 7,7 inverted exclamation mark -Dimethoxy-[4,4 inverted exclamation mark -bi-1,3-benzodioxole]-5,5 inverted exclamati
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
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Size
Status
Price
Qty
1ml
B425736-1ml
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Why this grade

10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 7 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Bifendate, a synthetic intermediate of schisandrin C, is an anti-HBV drug used in Chinese medicine for the treatment of chronic hepatitis B.

Specifications

Synonyms
BDBM50289527 | Tox21_303479 | UNII-0G32E321W1 | 7, 7'-Dimethoxy-(4, 4'-bi-1, 3-benzodioxole)-5, 5'-dicarboxylic acid dimethyl ester | Dimethyl 7, 7 inverted exclamation mark -Dimethoxy-[4, 4 inverted exclamation mark -bi-1, 3-benzodioxole]-5, 5 inverted exclamati
Specifications & Purity
10mM in DMSO
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Names and Identifiers
Canonical SmilesCOC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
IUPAC Namemethyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
InChIKeyJMZOMFYRADAWOG-UHFFFAOYSA-N
INCHI1S/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
Isomeric SMILES COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
Alternate CAS 73536-69-3
MeSH Entry Terms 7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester;alpha-diphenyldicarboxylate;BDD;biphenyl dimethyl-dicarboxylate;dimethyl 4,4'-dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-dicarboxylate;dimethyl diphenyl bicarboxylate;d
Molecular Weight 418.4
Reaxy-Rn 5461320
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5461320&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassPhenylpropanoids and polyketides
ClassTannins
SubclassHydrolyzable tannins
Intermediate Tree Nodes Not available
Direct ParentHydrolyzable tannins
Alternative Parents Gallic acid and derivatives  M-methoxybenzoic acids and derivatives  Benzodioxoles  Anisoles  Alkyl aryl ethers  Dicarboxylic acids and derivatives  Methyl esters  Oxacyclic compounds  Acetals  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Hydrolyzable tannin - Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Benzodioxole - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562/A02 (383 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Abcb1b P-glycoprotein 1 (174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-12 (7051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (341 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SensitivityAir Sensitive,Heat Sensitive
Melt Point(°C)181 °C
Molecular Weight418.300 g/mol
XLogP32.800
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass418.09 Da
Monoisotopic Mass418.09 Da
Topological Polar Surface Area108.000 Ų
Heavy Atom Count30
Formal Charge0
Complexity587.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Peng Lei, Zhirong Zhou, Jierong Pei, Li Jia, Lifeng Han, Miaomiao Jiang.  (2023)  Extraction process optimization of alisol B 23-acetate from Alismatis Rhizoma and its protection against carbon tetrachloride-induced acute liver injury.  Arabian Journal of Chemistry,      [PMID:] [10.1016/j.arabjc.2023.105479]
2. Weigang Yuan, Fenglei Jian, Yueguang Rong.  (2022)  Bifendate inhibits autophagy at multiple steps and attenuates oleic acid-induced lipid accumulation.  BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,      [PMID:36183552] [10.1016/j.bbrc.2022.09.067]
3. Yang Xin-Bin, Huang Yu.  (2020)  Protective effects of apigenin, apigenin-8-sulfonate, and apigenin-3′, 8-disulfonate on d-galactosamine-induced acute liver damage in mice.  MEDICINAL CHEMISTRY RESEARCH,  29  (10): (1867-1873).  [PMID:] [10.1007/s00044-020-02608-2]
4. Yue Shuwen, Xue Ning, Li Honglei, Huang Baosheng, Chen Zhen, Wang Xing.  (2020)  Hepatoprotective Effect of Apigenin Against Liver Injury via the Non-canonical NF-κB Pathway In Vivo and In Vitro.  INFLAMMATION,  43  (5): (1634-1648).  [PMID:32458347] [10.1007/s10753-020-01238-5]
5. Hongyan Zhang, Fengjiao Bu, Lei Li, Zheng Jiao, Guo Ma, Weimin Cai, Xiaomei Zhuang, Hai-Shu Lin, Jae-Gook Shin, Xiaoqiang Xiang.  (2017)  Prediction of Drug–Drug Interaction between Tacrolimus and Principal Ingredients of Wuzhi Capsule in Chinese Healthy Volunteers Using Physiologically-Based Pharmacokinetic Modelling.  BASIC & CLINICAL PHARMACOLOGY & TOXICOLOGY,  122  (3): (331-340).  [PMID:28945011] [10.1111/bcpt.12914]
6. Qiaozhen Zhu, Yizhuo Jiang, Wenyuan Lin, Mengju Gao, Xiaoyang Chen, Xinyu Li, Haofei Wang, Xinli Niu, Junpeng Wang.  (2024)  Naringin as a natural candidate for anti-autoimmune hepatitis: Inhibitory potency and hepatoprotective mechanism.  PHYTOMEDICINE,      [PMID:38733905] [10.1016/j.phymed.2024.155722]
7. Yueyao Gui, Bing Zheng, Hairong Huang, Jianhua Xie, Yi Chen, Jialuo Shan, Xingxing Chang, Xiaobo Hu, Qiang Yu.  (2024)  Protective effects of polysaccharides from Polygonatum cyrtonema on the acute alcohol induced liver damage.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2024.104879]
Solution Calculators
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