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2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER is an organic compound that serves as an important intermediate in the synthesis of various pharmaceuticals and chemical compounds. It is characterized by its imidazole ring structure, which is a heterocyclic aromatic organic compound containing nitrogen atoms, and a methyl ester group attached to the carboxylic acid functionality.

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  • 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLICACIDMETHYLESTER

    Cas No: 120781-02-4

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  • 1 Metric Ton

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  • 120781-02-4 Structure
  • Basic information

    1. Product Name: 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER
    2. Synonyms: Methyl 2-bromo-1-methyl-1H-imidazole-5-carboxylate;2-Bromo-5-(methoxycarbonyl)-1-methyl-1H-imidazole;1H-Imidazole-5-carboxylicacid, 2-bromo-1-methyl-, methyl ester;2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER
    3. CAS NO:120781-02-4
    4. Molecular Formula: C6H7BrN2O2
    5. Molecular Weight: 219.04
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 120781-02-4.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 316.5°Cat760mmHg
    3. Flash Point: 145.2°C
    4. Appearance: /
    5. Density: 1.67g/cm3
    6. Vapor Pressure: 0.000408mmHg at 25°C
    7. Refractive Index: 1.589
    8. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    9. Solubility: N/A
    10. PKA: 1.04±0.25(Predicted)
    11. CAS DataBase Reference: 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER(CAS DataBase Reference)
    12. NIST Chemistry Reference: 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER(120781-02-4)
    13. EPA Substance Registry System: 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER(120781-02-4)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 120781-02-4(Hazardous Substances Data)

120781-02-4 Usage

Uses

Used in Pharmaceutical Industry:
2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER is used as a key intermediate in the synthesis of anti-tuberculosis drug PA-824 against M. tuberculosis. It plays a crucial role in the development of this medication, which is designed to target and eliminate the tuberculosis bacteria effectively.
In the synthesis process, 2-BROMO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER contributes to the formation of the final drug molecule, which possesses the necessary pharmacological properties to combat tuberculosis. Its unique structure and reactivity make it a valuable component in the creation of PA-824, a drug that holds promise for the treatment of drug-resistant tuberculosis strains and improving patient outcomes.

Check Digit Verification of cas no

The CAS Registry Mumber 120781-02-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,0,7,8 and 1 respectively; the second part has 2 digits, 0 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 120781-02:
(8*1)+(7*2)+(6*0)+(5*7)+(4*8)+(3*1)+(2*0)+(1*2)=94
94 % 10 = 4
So 120781-02-4 is a valid CAS Registry Number.
InChI:InChI=1/C6H7BrN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3

120781-02-4SDS

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 2-bromo-3-methylimidazole-4-carboxylate

1.2 Other means of identification

Product number -
Other names Methyl 2-bromo-1-methyl-5-imidazolecarboxylate

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:120781-02-4 SDS

120781-02-4Relevant articles and documents

MALT1 MODULATORS AND USES THEREOF

-

Paragraph 00120; 00184, (2021/07/10)

Provided herein are compounds, compositions, and methods useful for modulating MALT1 and for treating related diseases, disorders, and conditions.

NOVEL PYRIDAZINE COMPOUNDS FOR CONTROLLING INVERTEBRATE PESTS

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Page/Page column 125, (2019/08/06)

The present invention relates to novel pyridazine compounds of formula I as well as processes and intermediates for preparing pyridazine compounds of formula I, and also to active compound combinations comprising them, to compositions comprising them and

Development of matrix metalloproteinase-13 inhibitors – A structure-activity/structure-property relationship study

Fuerst, Rita,Yong Choi, Jun,Knapinska, Anna M.,Smith, Lyndsay,Cameron, Michael D.,Ruiz, Claudia,Fields, Gregg B.,Roush, William R.

, p. 4984 - 4995 (2018/09/27)

A structure-activity/structure-property relationship study based on the physicochemical as well as in vitro pharmacokinetic properties of a first generation matrix metalloproteinase (MMP)-13 inhibitor (2) was undertaken. After systematic variation of inhi

Lead Optimization Generates CYP11B1 Inhibitors of Pyridylmethyl Isoxazole Type with Improved Pharmacological Profile for the Treatment of Cushing's Disease

Emmerich, Juliette,Van Koppen, Chris J.,Burkhart, Jens L.,Hu, Qingzhong,Siebenbürger, Lorenz,Boerger, Carsten,Scheuer, Claudia,Laschke, Matthias W.,Menger, Michael D.,Hartmann, Rolf W.

supporting information, p. 5086 - 5098 (2017/06/28)

Cushing's disease, characterized by elevated plasma cortisol levels, can be controlled by inhibition of 11β-hydroxylase (CYP11B1). The previously identified selective and potent CYP11B1 inhibitor 5-((5-methylpyridin-3-yl)methyl)-2-phenylpyridine Ref 7 (IC50= 2 nM) exhibited promutagenic potential as well as very low oral bioavailability in rats (F = 2%) and was therefore modified to overcome these drawbacks. Successful lead optimization resulted in similarly potent and selective 5-((5-methoxypyridin-3-yl)methyl)-3-phenylisoxazole 25 (IC50 = 2 nM, 14-fold selectivity over CYP11B2), exhibiting a superior pharmacological profile with no mutagenic potential. Furthermore, compound 25 inhibited rat CYP11B1 (IC50 = 2 μM) and showed a high oral bioavailability (F = 50%) and sufficient plasma concentrations in rats, providing an excellent starting point for a proof-of-principle study.

INHIBITORS OF VEGF RECEPTOR AND HGF RECEPTOR SIGNALING

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Page/Page column 120, (2010/02/15)

The invention relates to the inhibition of vascular endothelial growth factor (VEGF) receptor signaling and hepatocyte growth factor (HGF) receptor signaling. The invention provides compounds and methods for inhibiting VEGF receptor signaling and HGF receptor signaling. The invention also provides compositions and methods for treating cell proliferative diseases and conditions

Convenient Synthesis of Methyl 1-Methyl-2,4-dibromo-5-imidazolecarboxylate

O'Connell, John F.,Parquette, Jonathan,Yelle, William E.,Wang, Wilhelm,Rapoport, Henry

, p. 767 - 771 (2007/10/02)

Three syntheses of methyl 1-methyl-2,4-dibromo-5-imidazolecarboxylate (8) are presented.One proceeds from sarcosine via ring closure, bromination, and desulfurization.The second uses N-methylimidazole, polybromination, and selective halogen-metal interchange.The third and most efficient and preparatively useful route begins with diaminomaleonitrile (13).Ring closure with triethyl orthoformate followed by methylation and hydrolysis affords 1-methyl-4,5-imidazoledicarboxylic acid (16).Regioselective decarboxylation followed by esterification yields methyl 1-methyl-5-imidazolecarboxylate (18).Subsequent dibromination gives the completely substituted imidazole 8.The primary purification in this sequence is fractional sublimation of 18 after the esterification step.An overall yield of 26percent is achieved from diaminomaleonitrile (13) to methyl 1-methyl-2,4-dibromo-5-imidazolecarboxylate (8), which is a key intermediate for the synthesis of tricyclic imidazo cooked food mutagens.

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