Cas no 550998-56-6 (7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester)
7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester Chemical and Physical Properties
Names and Identifiers
-
- Methyl 7-chlorobenzo[b]thiophene-2-carboxylate
- METHYL 7-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE
- ANW-55963
- CTK5A3034
- MolPort-001-757-815
- SBB097049
- SureCN2897562
- Benzo[b]thiophene-2-carboxylic acid, 7-chloro-, methyl ester
- KIMYWTAFZCIPNB-UHFFFAOYSA-N
- 8026AB
- 8027AB
- RP13062
- OR14069
- FCH1327061
- AX8201489
- Methyl7-chloro-1-benzothiophene-2-carbox
- AXA99856
- CS-M1617
- SCHEMBL2897562
- DTXSID70625906
- MFCD09027105
- AKOS005072823
- DB-360856
- A870276
- AN-584/43484534
- 7-chloro-benzo[b]thiophene-2-carboxylic acid methyl ester
- GA-0933
- Methyl7-chlorobenzo[b]thiophene-2-carboxylate
- 550998-56-6
- Methyl7-chloro-1-benzothiophene-2-carboxylate
- 7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester
-
- MDL: MFCD09027105
- Inchi: 1S/C10H7ClO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,1H3
- InChI Key: KIMYWTAFZCIPNB-UHFFFAOYSA-N
- SMILES: ClC1=CC=CC2C=C(C(=O)OC)SC=21
Computed Properties
- Exact Mass: 225.98600
- Monoisotopic Mass: 225.9855283g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 234
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 54.5
- XLogP3: 3.8
Experimental Properties
- Melting Point: 86-88°C
- PSA: 54.54000
- LogP: 3.34130
7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester Security Information
- Signal Word:warning
- Hazard Statement: H303+H313+H333
- Warning Statement: P264+P280+P305+P351+P338+P337+P313
- Safety Instruction: H303+H313+H333
-
Hazardous Material Identification:
- HazardClass:IRRITANT
- Storage Condition:Sealed in dry,2-8°C
7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester Customs Data
- HS CODE:2934999090
- Customs Data:
China Customs Code:
2934999090Overview:
2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%
Declaration elements:
Product Name, component content, use to
Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester Pricemore >>
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|---|---|---|---|---|---|---|---|---|
| Fluorochem | 217643-1g |
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| TRC | C385955-50mg |
7-Chloro-benzo[b]thiophene-2-carboxylic Acid Methyl Ester |
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$ 70.00 | 2022-06-06 | ||
| TRC | C385955-100mg |
7-Chloro-benzo[b]thiophene-2-carboxylic Acid Methyl Ester |
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| Alichem | A169005180-1g |
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7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester Related Literature
-
Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
Additional information on 7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester
Professional Introduction to 7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester (CAS No. 550998-56-6)
7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and chemical research due to its unique structural properties and potential applications. With the CAS number 550998-56-6, this compound represents a derivative of benzobthiophene, a heterocyclic aromatic structure that has been widely studied for its role in various biochemical pathways and drug development. The presence of a chloro substituent at the 7-position and a methyl ester group at the 2-position introduces specific reactivity and functionality, making it a valuable intermediate in synthetic chemistry.
The< strong>benzobthiophene core is known for its stability and ability to interact with biological targets, which has led to its incorporation into numerous drug candidates. In particular, derivatives of benzobthiophene have been explored for their potential in treating neurological disorders, cancer, and infectious diseases. The< strong>7-chloro modification enhances the electrophilicity of the molecule, facilitating further functionalization through nucleophilic substitution reactions. This property is particularly useful in multi-step synthetic routes where selective introduction of functional groups is required.
The< strong>2-carboxylic Acid Methyl Ester moiety adds another layer of reactivity, allowing for conversion into other functional groups such as amides or carboxylates through hydrolysis or transesterification. This flexibility makes< strong>7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester a versatile building block in medicinal chemistry. Recent studies have highlighted its utility in the synthesis of kinase inhibitors, which are critical in targeted cancer therapies. The ability to modify both the chloro and ester functionalities provides chemists with a high degree of control over the final properties of the derived compounds.
In the context of modern drug discovery, the< strong>CAS No. 550998-56-6 compound has been utilized in the development of novel small-molecule drugs that aim to modulate protein-protein interactions and enzyme activity. For instance, researchers have leveraged its structural framework to design molecules that inhibit proteases involved in viral replication. The< strong>benzobthiophene scaffold's compatibility with various pharmacophores ensures that it can be integrated into diverse drug architectures, enhancing both potency and selectivity.
The< strong>methyl ester group at the 2-position is particularly interesting because it can be easily converted into an amide or carboxylate group, which are common motifs in bioactive molecules. This transformation is often achieved through enzymatic or chemical hydrolysis, providing a straightforward pathway to generate more complex derivatives. Such modifications are crucial for optimizing pharmacokinetic properties, such as solubility and metabolic stability, which are essential for successful drug candidates.
Newer research has also explored the use of< strong>7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester in materials science applications, particularly in organic electronics. The conjugated system of benzobthiophene derivatives contributes to their electron transport properties, making them suitable for use in organic light-emitting diodes (OLEDs) and photovoltaic cells. The< strong>CAS No. 550998-56-6 compound's ability to undergo further functionalization allows for fine-tuning of these electronic properties, opening up possibilities for advanced technological applications.
The synthesis of< strong>7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester typically involves multi-step organic reactions starting from commercially available precursors. Key steps include chlorination at the 7-position followed by esterification at the 2-position. Advances in catalytic methods have improved the efficiency and selectivity of these transformations, reducing byproduct formation and improving overall yields. Such improvements are critical for large-scale production and ensure that pharmaceutical-grade material can be obtained reliably.
In conclusion, 7-Chloro-benzobthiophene-2-carboxylic Acid Methyl Ester (CAS No. 550998-56-6) is a multifunctional compound with broad applications in pharmaceuticals and materials science. Its unique structural features make it an attractive intermediate for designing novel drugs targeting various diseases, as well as for developing advanced materials with enhanced electronic properties. The ongoing research into its derivatives continues to uncover new possibilities, reinforcing its importance in both academic and industrial settings.
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