2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Modify Date: 2024-01-02 13:20:40

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure
2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate structure
Common Name 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CAS Number 86770-31-2 Molecular Weight 267.321
Density 1.1±0.1 g/cm3 Boiling Point 386.8±37.0 °C at 760 mmHg
Molecular Formula C14H21NO4 Melting Point N/A
MSDS N/A Flash Point 187.8±26.5 °C

 Names

Name 3,5-DimEthylpyrrole-2,4-Dicarboxylic Acid 2-t-Butyl Ester-4-Ethyl Ester
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.1±0.1 g/cm3
Boiling Point 386.8±37.0 °C at 760 mmHg
Molecular Formula C14H21NO4
Molecular Weight 267.321
Flash Point 187.8±26.5 °C
Exact Mass 267.147064
PSA 68.39000
LogP 4.55
Vapour Pressure 0.0±0.9 mmHg at 25°C
Index of Refraction 1.510

 MSDS

Material Safety Data Sheet

Section1. Identification of the substance
Product Name: 3,5-Dimethyl-1h-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester
Synonyms:

Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section3. Composition/information on ingredients.
Ingredient name:3,5-Dimethyl-1h-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester
CAS number:86770-31-2

Section4. First aid measures
Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

Section6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution:Wear approved mask/respirator
Hand precaution:Wear suitable gloves/gauntlets
Skin protection:Wear suitable protective clothing
Eye protection:Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

Section7. Handling and storage
Handling:This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

Section8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section9. Physical and chemical properties
Appearance:Not specified
Boiling point:No data
No data
Melting point:
Flash point:No data
Density:No data
Molecular formula:C14H21NO4
Molecular weight:267.3

Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section11. Toxicological information
No data.

Section12. Ecological information
No data.

Section13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section14. Transportation information
Non-harzardous for air and ground transportation.

Section15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Safety Information

Hazard Codes Xi: Irritant;
Risk Phrases R36/37/38
Safety Phrases 26-36/37/39
HS Code 2933990090

 Synthetic Route

~65%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: THE JOHNS HOPKINS UNIVERSITY; THE SCRIPPS RESEARCH INSTITUTE; ZACK, Donald, Jeffrey; BANNISTER, Thomas; VOJKOVSKY, Tomas; YANG, Zhiyong; BERLINICKE, Cynthia Patent: WO2011/119777 A2, 2011 ; Location in patent: Page/Page column 31 ; WO 2011/119777 A2

~25%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: CURIS, INC. Patent: WO2008/33747 A2, 2008 ; Location in patent: Page/Page column 200 ;

~24%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: CURIS, INC. Patent: WO2008/33743 A1, 2008 ; Location in patent: Page/Page column 53; 55-56 ;

~%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: Journal of Medicinal Chemistry, , vol. 46, # 7 p. 1116 - 1119

~%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: US2004/204407 A1, ; Page/Page column 14-15 ; US 20040204407 A1

~%

2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Structure

2-tert-Butyl 4-...

CAS#:86770-31-2

Literature: Chemische Berichte, , vol. 87, p. 1163,1166

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Synonyms

3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid-2 -butyl-4-ethyl ester
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester
2-(tert-Butyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
4-Ethyl 2-(2-methyl-2-propanyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
MFCD02179394
2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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