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Methyl 3-amino-5-phenylthiophene-2-carboxylate is a chemical compound characterized by the molecular formula C13H11NO2S. It is a derivative of thiophene, which is a five-membered aromatic ring that includes a sulfur atom. Methyl 3-amino-5-phenylthiophene-2-carboxylate is notable for featuring an amino group and a carboxylate group, which may contribute to its potential utility in organic synthesis for constructing more intricate molecular structures. Additionally, the presence of thiophene rings suggests that it could have pharmaceutical applications, given the known biological activities of related compounds. Careful handling and adherence to safety protocols are essential when working with Methyl 3-amino-5-phenylthiophene-2-carboxylate.

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  • 100063-22-7 Structure
  • Basic information

    1. Product Name: Methyl 3-amino-5-phenylthiophene-2-carboxylate
    2. Synonyms: TIMTEC-BB SBB005525;AKOS 91618;3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;BUTTPARK 33\08-14;METHYL 3-AMINO-5-PHENYL-2-THIOPHENECARBOXYLATE;METHYL 3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLATE;3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID;METHYL3-AMINO-5-(4-PHENYL)THIOPHENE-2-CARBOXYLATE
    3. CAS NO:100063-22-7
    4. Molecular Formula: C12H11NO2S
    5. Molecular Weight: 233.29
    6. EINECS: N/A
    7. Product Categories: Esters;Thiophenes & Benzothiophenes;Thiophenes & Benzothiophenes
    8. Mol File: 100063-22-7.mol
  • Chemical Properties

    1. Melting Point: 147 °C
    2. Boiling Point: 442.5 ºC at 760 mmHg
    3. Flash Point: 221.4 ºC
    4. Appearance: Yellow crystals
    5. Density: 1.265 g/cm3
    6. Vapor Pressure: 5.01E-08mmHg at 25°C
    7. Refractive Index: 1.625
    8. Storage Temp.: 2-8°C(protect from light)
    9. Solubility: N/A
    10. PKA: 1.70±0.10(Predicted)
    11. CAS DataBase Reference: Methyl 3-amino-5-phenylthiophene-2-carboxylate(CAS DataBase Reference)
    12. NIST Chemistry Reference: Methyl 3-amino-5-phenylthiophene-2-carboxylate(100063-22-7)
    13. EPA Substance Registry System: Methyl 3-amino-5-phenylthiophene-2-carboxylate(100063-22-7)
  • Safety Data

    1. Hazard Codes: Xi,Xn
    2. Statements: 36/37/38-22
    3. Safety Statements: 24/25
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 100063-22-7(Hazardous Substances Data)

100063-22-7 Usage

Uses

Used in Organic Synthesis:
Methyl 3-amino-5-phenylthiophene-2-carboxylate is used as a building block in organic synthesis for the creation of more complex molecules. Its unique structure, which includes both an amino and a carboxylate group, allows for versatile chemical reactions and the formation of a wide range of compounds.
Used in Pharmaceutical Development:
In the pharmaceutical industry, Methyl 3-amino-5-phenylthiophene-2-carboxylate is used as a potential precursor for the development of new drugs. The presence of thiophene rings in its structure is of interest, as similar compounds have been studied for their biological activities, which may include therapeutic effects.
Used in Chemical Research:
Methyl 3-amino-5-phenylthiophene-2-carboxylate is also utilized in chemical research to explore the properties and reactivity of thiophene-based compounds. This can lead to a better understanding of their potential applications in various fields, including materials science and medicinal chemistry.

Check Digit Verification of cas no

The CAS Registry Mumber 100063-22-7 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,0,0,6 and 3 respectively; the second part has 2 digits, 2 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 100063-22:
(8*1)+(7*0)+(6*0)+(5*0)+(4*6)+(3*3)+(2*2)+(1*2)=47
47 % 10 = 7
So 100063-22-7 is a valid CAS Registry Number.
InChI:InChI=1/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3

100063-22-7 Well-known Company Product Price

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  • Alfa Aesar

  • (B20833)  Methyl 3-amino-5-phenylthiophene-2-carboxylate, 97%   

  • 100063-22-7

  • 1g

  • 890.0CNY

  • Detail
  • Alfa Aesar

  • (B20833)  Methyl 3-amino-5-phenylthiophene-2-carboxylate, 97%   

  • 100063-22-7

  • 5g

  • 3350.0CNY

  • Detail
  • Alfa Aesar

  • (B20833)  Methyl 3-amino-5-phenylthiophene-2-carboxylate, 97%   

  • 100063-22-7

  • 25g

  • 7480.0CNY

  • Detail
  • Aldrich

  • (L510254)  Methyl 3-amino-5-phenylthiophene-2-carboxylate  AldrichCPR

  • 100063-22-7

  • L510254-1G

  • 258.57CNY

  • Detail

100063-22-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name Methyl 3-amino-5-phenylthiophene-2-carboxylate

1.2 Other means of identification

Product number -
Other names Methyl 3-Amino-5-Phenylthiophene-2-Carboxylate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:100063-22-7 SDS

100063-22-7Relevant articles and documents

One-pot synthesis of 2-substituted thieno[3,2-b]indoles from 3-aminothiophene-2-carboxylates through in situ generated 3-aminothiophenes

Irgashev, Roman A.,Steparuk, Alexander S.,Rusinov, Gennady L.

supporting information, (2019/09/30)

A convenient protocol for one-pot synthesis of thieno[3,2-b]indoles, bearing aromatic, thien-2-yl or styryl fragments at C-2 position, from easily accessible 5-substituted 3-aminothiophene-2-carboxylates using the Fischer indolization reaction, was develo

Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors

Romagnoli, Romeo,Prencipe, Filippo,Oliva, Paola,Baraldi, Stefania,Baraldi, Pier Giovanni,Schiaffino Ortega, Santiago,Chayah, Mariem,Kimatrai Salvador, Maria,Lopez-Cara, Luisa Carlota,Brancale, Andrea,Ferla, Salvatore,Hamel, Ernest,Ronca, Roberto,Bortolozzi, Roberta,Mariotto, Elena,Mattiuzzo, Elena,Viola, Giampietro

supporting information, p. 1274 - 1290 (2019/01/30)

The clinical evidence for the success of tyrosine kinase inhibitors in combination with microtubule-targeting agents prompted us to design and develop single agents that possess both epidermal growth factor receptor (EGFR) kinase and tubulin polymerization inhibitory properties. A series of 6-aryl/heteroaryl-4-(3′,4′,5′-trimethoxyanilino)thieno[3,2-d]pyrimidine derivatives were discovered as novel dual tubulin polymerization and EGFR kinase inhibitors. The 4-(3′,4′,5′-trimethoxyanilino)-6-(p-tolyl)thieno[3,2-d]pyrimidine derivative 6g was the most potent compound of the series as an antiproliferative agent, with half-maximal inhibitory concentration (IC50) values in the single- or double-digit nanomolar range. Compound 6g bound to tubulin in the colchicine site and inhibited tubulin assembly with an IC50 value of 0.71 μM, and 6g inhibited EGFR activity with an IC50 value of 30 nM. Our data suggested that the excellent in vitro and in vivo profile of 6g may be derived from its dual inhibition of tubulin polymerization and EGFR kinase.

2-Bromo-2-chloro-3-arylpropanenitriles as C-3 Synthons for the Synthesis of Functionalized 3-Aminothiophenes

Batsyts, Sviatoslav,Shehedyn, Maksym,Goreshnik, Evgeny A.,Obushak, Mykola D.,Schmidt, Andreas,Ostapiuk, Yurii V.

, p. 7842 - 7856 (2019/12/24)

2-Bromo-2-chloro-3-arylpropanenitriles can be prepared by Meerwein reaction from 2-chloroacrylonitrile and various aryldiazonium salts under copper(II) bromide catalysis. They proved to be stable compounds which form 2-chlorocinnnamonitriles upon treatment with bases. Reaction of the title compounds with substituted thioglycolates gave substituted 3-aminothiophenes which have not yet been accessible by other routes. Three-component reactions with the title compound, sodium sulfide and bromonitromethane, chloroacetonitrile, or ethyl 4-chloroacetoacetate gave 2-nitro- and 2-cyano-substituted 3-aminothiophenes, and thienopyridinediones in high yields and in one single step, respectively.

Exploring the chemical space of ureidothiophene-2-carboxylic acids as inhibitors of the quorum sensing enzyme PqsD from Pseudomonas aeruginosa

Sahner, J. Henning,Empting, Martin,Kamal, Ahmed,Weidel, Elisabeth,Groh, Matthias,B?rger, Carsten,Hartmann, Rolf W.

supporting information, p. 14 - 21 (2015/04/22)

Pseudomonas aeruginosa employs a quorum sensing (QS) communication system that makes use of small diffusible molecules. Among other effects, the QS system coordinates the formation of biofilm which decisively contributes to difficulties in the therapy of

Benzamidobenzoic acids as potent PqsD inhibitors for the treatment of Pseudomonas aeruginosa infections

Hinsberger, Stefan,De Jong, Johannes C.,Groh, Matthias,Haupenthal, J?rg,Hartmann, Rolf W.

, p. 343 - 351 (2014/03/21)

Targeting PqsD is a promising novel approach to disrupt bacterial cell-to-cell-communication in Pseudomonas aeruginosa. In search of selective PqsD inhibitors, two series of benzamidobenzoic acids - one published as RNAP inhibitors and the other as PqsD inhibitors - were investigated for inhibitory activity toward the respective other enzyme. Additionally, novel derivatives were synthesized and biologically evaluated. By this means, the structural features needed for benzamidobenzoic acids to be potent and, most notably, selective PqsD inhibitors were identified. The most interesting compound of this study was the 3-Cl substituted compound 5 which strongly inhibits PqsD (IC 50 6.2 μM) while exhibiting no inhibition of RNAP.

Novel small molecule inhibitors targeting the "switch region" of bacterial RNAP: Structure-based optimization of a virtual screening hit

Sahner, J. Henning,Groh, Matthias,Negri, Matthias,Haupenthal, J?rg,Hartmann, Rolf W.

supporting information, p. 223 - 231 (2013/10/01)

Rising resistance against current antibiotics necessitates the development of antibacterial agents with alternative targets. The "switch region" of RNA polymerase (RNAP), addressed by the myxopyronins, could be such a novel target site. Based on a hit can

ANTI-CANCER DRUGS AND USES RELATING THERETO FOR METASTATIC MALIGNANT MELANOMA AND OTHER CANCERS

-

Page/Page column 34, (2010/04/06)

The present invention discloses triazene analogs of the general formula (I) and formula (II), their tautomeric forms, stereoisomers, polymorphs, hydrates, solvates, and pharmaceutically acceptable salts thereof for the metastatic malignant melanoma and other cancers including but not limited to lymphomas, sarcomas, carcinomas, and gliomas. The invention further discloses a process for the preparation of the above said triazene analogs of formula (I) and formula (II), and their pharmaceutically acceptable compositions.

ANTI-CANCER DRUGS AND USES RELATING THERETO FOR METASTATIC MALIGNANT MELANOMA AND OTHER CANCERS

-

Page/Page column 14, (2010/04/23)

The present invention discloses triazene analogs of the general formula (I) and formula (II), their tautomeric forms, stereoisomers, polymorphs, hydrates, solvates, and pharmaceutically acceptable salts thereof for the metastatic malignant melanoma and other cancers including but not limited to lymphomas, sarcomas, carcinomas, and gliomas. The invention further discloses a process for the preparation of the above said triazene analogs of formula (I) and formula (II), and their pharmaceutically acceptable compositions.

Potent, selective, and orally efficacious antagonists of melanin-concentrating hormone receptor 1

Tavares, Francis X.,Al-Barazanji, Kamal A.,Bigham, Eric C.,Bishop, Michael J.,Britt, Christy S.,Carlton, David L.,Feldman, Paul L.,Goetz, Aaron S.,Grizzle, Mary K.,Guo, Yu C.,Handlon, Anthony L.,Hertzog, Donald L.,Ignar, Diane M.,Lang, Daniel G.,Ott, Ronda J.,Peat, Andrew J.,Zhou, Hui-Qiang

, p. 7095 - 7107 (2008/04/18)

The high expression of MCH in the hypothalamus with the lean hypophagic phenotype coupled with increased resting metabolic rate and resistance to high fat diet-induced obesity of MCH KO mice has spurred considerable efforts to develop small molecule MCHR1 antagonists. Starting from a lead thienopyrimidinone series, structure-activity studies at the 3- and 6-positions of the thienopyrimidinone core afforded potent and selective MCHR1 antagonists with representative examples having suitable pharmacokinetic properties. Based on structure-activity relationships, a structural model for MCHR1 was constructed to explain the binding mode of these antagonists. In general, a good correlation was observed between pKas and activity in the right-hand side of the template, with Asp123 playing an important role in the enhancement of binding affinity. A representative example when evaluated chronically in diet-induced obese mice resulted in good weight loss effects. These antagonists provide a viable lead series in the discovery of new therapies for the treatment of obesity.

p38 kinase inhibitors for the treatment of arthritis and osteoporosis: Thienyl, furyl, and pyrrolyl ureas

Redman, Aniko M,Johnson, Jeffrey S.,Dally, Robert,Swartz, Steve,Wild, Hanno,Paulsen, Holger,Caringal, Yolanda,Gunn, David,Renick, Joel,Osterhout, Martin,Kingery-Wood, Jill,Smith, Roger A.,Lee, Wendy,Dumas, Jacques,Wilhelm, Scott M.,Housley, Timothy J.,Bhargava, Ajay,Ranges, Gerald E.,Shrikhande, Alka,Young, Deborah,Bombara, Michael,Scott, William J.

, p. 9 - 12 (2007/10/03)

Inhibitors of the MAP kinase p38 are potentially useful for the treatment for osteoporosis, arthritis, and other inflammatory diseases. A series of thienyl, furyl, and pyrrolyl ureas has been identified as potent p38 inhibitors, displaying in vitro activity in the nanomolar range. (C) 2000 Elsevier Science Ltd.

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