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3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is a chemical compound that serves as a valuable building block in pharmaceutical research and organic synthesis. It is a tert-butyl ester derivative of pyrrolo[2,3-b]pyridine-1-carboxylic acid, featuring an additional iodo group. 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is recognized for its potential as an antineoplastic agent, with studies highlighting its inhibitory effects on the growth of specific cancer cells. Furthermore, it has demonstrated promise in the treatment of inflammatory conditions such as rheumatoid arthritis, making it a significant contributor to drug discovery and development.

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  • 192189-18-7 Structure
  • Basic information

    1. Product Name: 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
    2. Synonyms: 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;1-BOC-3-IODO-7-AZAINDOLE;1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID,3-IODO-,1,1-DIMETHYLETHYL ESTER;3-Iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylic acid 1,1-dimethylethyl ester;tert-Butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-Butyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
    3. CAS NO:192189-18-7
    4. Molecular Formula: C12H13IN2O2
    5. Molecular Weight: 344.14829
    6. EINECS: N/A
    7. Product Categories: Azaindoles
    8. Mol File: 192189-18-7.mol
  • Chemical Properties

    1. Melting Point: 79℃
    2. Boiling Point: 397.3°C at 760 mmHg
    3. Flash Point: 194.1°C
    4. Appearance: /
    5. Density: 1.65
    6. Vapor Pressure: 1.6E-06mmHg at 25°C
    7. Refractive Index: 1.634
    8. Storage Temp.: 2-8°C(protect from light)
    9. Solubility: N/A
    10. PKA: 1.83±0.30(Predicted)
    11. CAS DataBase Reference: 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(CAS DataBase Reference)
    12. NIST Chemistry Reference: 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(192189-18-7)
    13. EPA Substance Registry System: 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(192189-18-7)
  • Safety Data

    1. Hazard Codes: Xi,Xn
    2. Statements: 22
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: IRRITANT
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 192189-18-7(Hazardous Substances Data)

192189-18-7 Usage

Uses

Used in Pharmaceutical Research:
3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is used as a building block for the development of new pharmaceutical compounds due to its unique structure and properties.
Used in Antineoplastic Applications:
In the field of oncology, 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is used as an antineoplastic agent for its potential to inhibit the growth of certain cancer cells, making it a promising candidate for cancer treatment.
Used in Treatment of Inflammatory Diseases:
3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is used as a therapeutic agent for inflammatory diseases such as rheumatoid arthritis, where its potential to alleviate symptoms and treat the underlying condition is being explored.
Used in Organic Synthesis:
In the chemical industry, 3-IODO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER is used as a key intermediate in the synthesis of various organic compounds, contributing to the creation of novel molecules with specific applications.

Check Digit Verification of cas no

The CAS Registry Mumber 192189-18-7 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,9,2,1,8 and 9 respectively; the second part has 2 digits, 1 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 192189-18:
(8*1)+(7*9)+(6*2)+(5*1)+(4*8)+(3*9)+(2*1)+(1*8)=157
157 % 10 = 7
So 192189-18-7 is a valid CAS Registry Number.
InChI:InChI=1/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3

192189-18-7SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate

1.2 Other means of identification

Product number -
Other names 1-Boc-3-Iodo-7-azaindole

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:192189-18-7 SDS

192189-18-7Relevant articles and documents

Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors

Fushimi, Makoto,Fujimori, Ikuo,Wakabayashi, Takeshi,Hasui, Tomoaki,Kawakita, Youichi,Imamura, Keisuke,Kato, Tomoko,Murakami, Morio,Ishii, Tsuyoshi,Kikko, Yorifumi,Kasahara, Maki,Nakatani, Atsushi,Hiura, Yuto,Miyamoto, Maki,Saikatendu, Kumar,Zou, Hua,Lane, Scott Weston,Lawson, J. David,Imoto, Hiroshi

, p. 4915 - 4935 (2019/05/22)

Anaplastic lymphoma kinase (ALK), a member of the receptor tyrosine kinase family, is predominantly expressed in the brain and implicated in neuronal development and cognition. However, the detailed function of ALK in the central nervous system (CNS) is s

Novel meriolin derivatives as rapid apoptosis inducers

Drie?en, Daniel,Stuhldreier, Fabian,Frank, Annika,Stark, Holger,Wesselborg, Sebastian,Stork, Bj?rn,Müller, Thomas J.J.

supporting information, p. 3463 - 3468 (2019/06/27)

3-(Hetero)aryl substituted 7-azaindoles possessing multikinase inhibitor activity are readily accessed in a one-pot Masuda borylation-Suzuki coupling sequence. Several promising derivatives were identified as apoptosis inducers and, emphasizing the multik

Design of Novel 3-Pyrimidinylazaindole CDK2/9 Inhibitors with Potent in Vitro and in Vivo Antitumor Efficacy in a Triple-Negative Breast Cancer Model

Singh, Umed,Chashoo, Gousia,Khan, Sameer U.,Mahajan, Priya,Nargotra, Amit,Mahajan, Girish,Singh, Amarinder,Sharma, Anjna,Mintoo, Mubashir J.,Guru, Santosh Kumar,Aruri, Hariprasad,Thatikonda, Thanusha,Sahu, Promod,Chibber, Pankaj,Kumar, Vikas,Mir, Sameer A.,Bharate, Sonali S.,Madishetti, Sreedhar,Nandi, Utpal,Singh, Gurdarshan,Mondhe, Dilip Manikrao,Bhushan, Shashi,Malik, Fayaz,Mignani, Serge,Vishwakarma, Ram A.,Singh, Parvinder Pal

, p. 9470 - 9489 (2017/12/26)

In the present study, a novel series of 3-pyrimidinylazaindoles were designed and synthesized using a bioinformatics strategy as cyclin-dependent kinases CDK2 and CDK9 inhibitors, which play critical roles in the cell cycle control and regulation of cell transcription. The present approach gives new dimensions to the existing SAR and opens a new opportunity for the lead optimizations from comparatively inexpensive starting materials. The study led to the identification of the alternative lead candidate 4ab with a nanomolar potency against CDK2 and CDK9 and potent antiproliferative activities against a panel of tested tumor cell lines along with a better safety ratio of ~33 in comparison to reported leads. In addition, the identified lead 4ab demonstrated a good solubility and an acceptable in vivo PK profile. The identified lead 4ab showed an in vivo efficacy in mouse triple-negative breast cancer (TNBC) syngeneic models with a TGI (tumor growth inhibition) of 90% without any mortality growth inhibition in comparison to reported leads.

Rapid synthesis of bis(hetero)aryls by one-pot Masuda borylation-Suzuki coupling sequence and its application to concise total syntheses of meridianins A and G

Merkul, Eugen,Schaefer, Elisabeth,Mueller, Thomas J. J.

supporting information; experimental part, p. 3139 - 3141 (2011/06/28)

3-(Hetero)aryl substituted indoles, 7-azaindoles, and pyrroles can be obtained in a very concise fashion via a one-pot Masuda borylation-Suzuki coupling sequence. The concise total syntheses of the marine natural products meridianins A (5) and G (4i) nice

Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling-TMS-deprotection-CuAAC sequence

Merkul, Eugen,Klukas, Fabian,Dorsch, Dieter,Graedler, Ulrich,Greiner, Hartmut E.,Mueller, Thomas J. J.

supporting information; experimental part, p. 5129 - 5136 (2011/09/13)

The one-pot, three-component Sonogashira coupling-TMS-deprotection-CuAAC ("click") sequence is the key reaction for the rapid synthesis of triazolyl substituted N-Boc protected NH-heterocycles, such as indole, indazole, 4-, 5-, 6-, and 7-azaindoles, 4,7-diazaindole, 7-deazapurines, pyrrole, pyrazole, and imidazole. Subsequently, the protective group was readily removed to give the corresponding triazolyl derivatives of these tremendously important NH-heterocycles. All compounds have been tested in a broad panel of kinase assays. Several compounds, 8f, 8h, 8k, and 8l, have been shown to inhibit the kinase PDK1, a target with high oncology relevance, and thus they are promising lead structures for the development of more active derivatives. The X-ray structure analysis of compound 8f in complex with PDK1 has revealed the detailed binding mode of the molecule in the kinase. The Royal Society of Chemistry 2011.

One-pot synthesis of diazine-bridged bisindoles and concise synthesis of the marine alkaloid hyrtinadine A

Tasch, Boris O. A.,Merkul, Eugen,Mueller, Thomas J. J.

supporting information; experimental part, p. 4532 - 4535 (2011/10/03)

Diazine-bridged bisindoles are readily obtained from N-Bocprotected 3-iodoindoles and 3-iodo-7-azaindole in a pseudo three-component reaction involving a one-pot Masuda borylation-Suzuki arylation sequence. Some of the title com-pounds display promising c

PYRIDINONYL PDK1 INHIBITORS

-

Page/Page column 101, (2008/06/13)

The present invention provides pyridinonyl PDKl inhibitors and methods of treating cancer using the same.

Novel non-nucleoside inhibitors of human immunodeficiency virus type 1 reverse transcriptase. 6. 2-Indol-3-yl- and 2-azaindol-3-yl- dipyridodiazepinones

Kelly,McNeil,Rose,David,Shih,Grob

, p. 2430 - 2433 (2007/10/03)

Modification of the non-nucleoside inhibitor of HIV-1 reverse transcriptase nevirapine (Viramune) by incorporation of a 2-indolyl substituent confers activity against several mutant forms of the enzyme.

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