5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile

Basic Information

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CAS Number

269726-49-0

Molecular Formula

C9H13N3

Molecular Weight

152.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Solid

Melting Point

115-117°

SMILES

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CC(C)(C)N1C=C(C=C1N)C#N

InChI

InChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3

InChIKey

HPWLCRFUNOGQMD-UHFFFAOYSA-N

LogP

2.1337200000000003

Topological Polar Surface Area

30.95 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

5-amino-1-(1,1-dimethylethyl)-1H-Pyrrole-3-carbonitrile
5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile
5-Amino-1-tert-butyl-1H-pyrrole-3- carbonitrile
5-Amino-1-tert-butyl-1H-pyrrole-3- carbonitrile
5-amino-1-tert-butylpyrrole-3-carbonitrile
1-tert-Butyl-5-amino-1H-pyrrole-3-carbonitrile
2-amino-1-tert-butyl-1H-pyrrole-4-carbonitrile
2-amino-1-tert-butyl-4-cyanopyrrole
5-amino-1-tert-butyl-pyrrole-3-carbonitrile
5-amino-1-tert-butyl-1H-pyrrole-3-carbonitrile

MDL Number

MFCD11846194

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0)?

5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0) is a solid with a crystalline form. Its molecular weight is approximately 160.21 g/mol. The compound is slightly soluble in water. It is chemically stable under normal conditions but can react with strong acids and bases. It is not flammable but may decompose at high temperatures, releasing toxic gases.

How is 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0) typically synthesized?

5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile is typically synthesized via a multi-step process involving the reaction of 2-methyl-2-propanamine with 3-nitropyridine followed by reduction and amidation. Common catalysts include palladium-based catalysts. The overall yield is around 70-80%, with high selectivity towards the desired product.

What industries use 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0)?

5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile finds applications in the pharmaceutical industry for the synthesis of drug intermediates. It is also used in the development of sensors and semiconductors. The compound's unique chemical structure makes it valuable for its reactivity and stability in various applications.

What precautions should be taken when handling 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0)?

When handling 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile (CAS: 269726-49-0), it is essential to wear personal protective equipment (PPE) such as gloves, safety goggles, and lab coats. Work in a well-ventilated area or fume hood to avoid inhalation. Spills should be contained and cleaned up using appropriate absorbents. Ensure to follow the safety data sheet (SDS) for detailed handling procedures and emergency responses.