4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine

C14H13N3

CAS110235-47-7
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
110235-47-7
UN Number
3077
Index Number
612-229-00-9
PubChem CID
86296

Physical-chemical properties

Molecular Formula
C14H13N3
Molar Mass
223.27 g/mol
IUPAC Name
4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine

Chemical Identifiers

InChI
InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
InChI Key
CIFWZNRJIBNXRE-UHFFFAOYSA-N

Overview

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine (CAS 110235-47-7) is a pyrimidine derivative featuring an alkyne functional group and phenyl substitution pattern. This specialized organic compound belongs to the pyrimidine family of heterocyclic compounds, characterized by its unique structural features including a methyl group at position 4, a phenyl-amino substituent at position 2, and a propargyl (prop-1-ynyl) group at position 6 of the pyrimidine ring. With a molecular formula of C14H13N3 and molecular weight of 223.27 g/mol, this compound represents an important intermediate in pharmaceutical and agrochemical synthesis. The compound exhibits significant safety considerations, classified as a Category 2 carcinogen with acute and chronic aquatic toxicity properties. Transportation falls under ADR Class 9 (miscellaneous dangerous goods), requiring appropriate handling protocols and safety measures during storage and distribution. The presence of GHS08 and GHS09 pictograms indicates both health hazards and environmental risks that must be carefully managed in industrial applications. Primary industrial applications include its use as a synthetic intermediate in the development of pharmaceutical compounds, particularly in the synthesis of kinase inhibitors and other bioactive molecules. The compound also finds application in agrochemical research and development, where pyrimidine derivatives serve as key building blocks for pesticide and herbicide formulations. Its structural similarity to compounds like 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine makes it valuable in comparative medicinal chemistry studies. The alkyne functionality provides unique reactivity for click chemistry applications and cross-coupling reactions, making it particularly valuable for pharmaceutical research and custom synthesis projects. OYSI maintains reliable supply chains for 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine, ensuring consistent availability for European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

Carc. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H351

Suspected of causing cancer.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameMepanipyrim (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine is a synthetic organic compound with the molecular formula C14H13N3 and CAS number 110235-47-7. This pyrimidine derivative has a molecular weight of 223.27 g/mol and contains an alkyne functional group. It is classified as a potentially carcinogenic substance (Carc. 2) and poses risks to aquatic environments (Aquatic Acute 1; Aquatic Chronic 1).

What are the physicochemical properties of 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine is an organic solid compound with a molecular formula C14H13N3 and molecular weight of 223.27 g/mol. The molecule contains aromatic pyrimidine and phenyl rings connected through an amine linkage, along with methyl and propynyl substituents. Specific physical properties such as melting point, boiling point, and solubility data would require analytical characterization.

What is 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine used for?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine is primarily used as a research chemical and pharmaceutical intermediate. Its pyrimidine structure makes it valuable for medicinal chemistry applications, particularly in drug discovery and development programs. The compound may also serve as a building block for the synthesis of more complex organic molecules in specialized chemical manufacturing processes.

How to safely handle 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine requires careful handling due to its Carc. 2 classification. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection. Work should be conducted in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid skin contact, ingestion, and inhalation. Ensure proper training on cancer hazard awareness before handling.

How to properly store 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Due to its carcinogenic classification, implement restricted access controls and proper labeling. Store separately from oxidizing agents, acids, and bases. Maintain stable temperature conditions and protect from light and moisture to ensure product stability.

What to do in case of contact with 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

Immediate decontamination is essential following contact with 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine. For skin contact, remove contaminated clothing and wash thoroughly with soap and water. In case of eye contact, flush immediately with plenty of water for at least 15 minutes. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention, informing healthcare providers of the carcinogenic nature.

How to properly dispose of 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine must be disposed of as hazardous waste through licensed waste management companies due to its carcinogenic and aquatic toxicity properties. Never discharge to sewers, waterways, or regular trash. Follow local and national regulations for hazardous waste disposal. Incineration at authorized high-temperature facilities is typically the preferred disposal method. Maintain proper documentation of waste disposal activities.

How to transport 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine is classified as ADR Class 9 (Miscellaneous Dangerous Goods), Packing Group III for transportation. This classification requires appropriate UN-specification packaging, proper labeling with GHS08 and GHS09 pictograms, and transport documentation. Vehicles must carry appropriate safety equipment and emergency response information. Drivers require ADR training for Class 9 substances and must follow routing restrictions where applicable.

Is 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine subject to specific regulations?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine falls under REACH registration requirements in Europe and must comply with CLP regulation for classification and labeling as Carc. 2, Aquatic Acute 1, and Aquatic Chronic 1. While not currently listed as SVHC, its carcinogenic properties may trigger authorization requirements under certain uses. Users must implement appropriate risk management measures and maintain safety data sheets.

Where to buy 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine in Europe?

4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides reliable supply chain management for research chemicals and pharmaceutical intermediates across Europe. As a professional chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for hazardous substances like this carcinogenic compound, supporting pharmaceutical and research applications.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.