3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

C13H18N2O2

CAS2164-08-1
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
2164-08-1
EC Number
218-499-0
UN Number
3077
Index Number
613-320-00-6
PubChem CID
16559

Physical-chemical properties

Molecular Formula
C13H18N2O2
Molar Mass
234.29 g/mol
IUPAC Name
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

Chemical Identifiers

InChI
InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
InChI Key
ZTMKADLOSYKWCA-UHFFFAOYSA-N

Overview

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione (CAS 2164-08-1) is a heterocyclic organic compound with pyrimidine core structure and cyclohexyl substitution. This specialized chemical compound belongs to the pyrimidinedione family, characterized by its fused cyclopentapyrimidine ring system with a cyclohexyl group attached at the nitrogen position. With molecular formula C13H18N2O2 and molecular weight of 234.29 g/mol, this substance represents an important intermediate in various chemical synthesis processes. The compound's unique bicyclic structure, combining a tetrahydrocyclopenta ring fused to a pyrimidine core, provides distinctive chemical reactivity patterns that make it valuable for specific industrial applications. The substance is classified under EC number 218-499-0 and carries significant safety considerations due to its hazard classification as Carcinogenic Category 2 and Aquatic toxicity (both Acute 1 and Chronic 1). These classifications require careful handling protocols and appropriate safety measures during storage, transportation, and processing. The ADR Class 9 designation indicates it falls under miscellaneous dangerous goods for transport purposes. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and research applications where its specific structural properties are required. The compound shares certain functional characteristics with related heterocyclic compounds such as 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine, though each maintains distinct chemical properties and applications. Unlike triazine-based compounds such as 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine, this pyrimidinedione offers different reactivity profiles suited for specific synthetic pathways. OYSI maintains reliable supply chains for this technical chemical compound, ensuring consistent availability for European industrial customers requiring high-quality chemical intermediates.

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 NameLenacil (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is an organic chemical compound with the molecular formula C13H18N2O2 and CAS number 2164-08-1. This pyrimidine derivative has a molecular weight of 234.29 g/mol and features a complex bicyclic structure combining a cyclopentane ring fused to a pyrimidine core, with a cyclohexyl substituent. The compound is classified as a Category 2 carcinogen and presents aquatic toxicity concerns under CLP regulation.

What are the physicochemical properties of 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is a solid organic compound at room temperature with a molecular weight of 234.29 g/mol. The substance contains nitrogen and oxygen functional groups within its heterocyclic structure, which influences its polarity and potential solubility characteristics. As a pyrimidine derivative with a cyclohexyl group, it exhibits moderate lipophilicity. Specific physical properties such as melting point, boiling point, and exact solubility data should be confirmed through technical documentation.

What is 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione used for?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is primarily used as a chemical intermediate in pharmaceutical and fine chemical synthesis. Its pyrimidine structure makes it valuable for developing bioactive compounds and pharmaceutical intermediates. The substance may also serve as a building block in organic synthesis for research and development applications. Given its specific molecular structure, it is typically employed in specialized chemical manufacturing processes requiring precise molecular frameworks for drug discovery or advanced material applications.

How to handle 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione safely?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione requires careful handling due to its Category 2 carcinogenic classification. Essential safety measures include wearing appropriate personal protective equipment: nitrile gloves, safety goggles, and respiratory protection when handling powders. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid skin contact and ensure proper containment during transfers. Personnel should be trained on carcinogenic substance handling procedures and emergency response protocols before working with this material.

How to store 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione correctly?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione should be stored in a cool, dry, well-ventilated area away from direct sunlight and heat sources. Keep containers tightly sealed to prevent moisture absorption and contamination. Store in dedicated areas for carcinogenic substances with restricted access and appropriate labeling. Maintain temperatures below 25°C when possible and ensure compatibility with storage materials. Keep away from incompatible substances such as strong oxidizers and acids. Regular inventory checks and proper record-keeping are essential for carcinogenic materials.

What to do in case of contact with 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?

Immediate decontamination is essential following contact with 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione. For skin contact, immediately remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush with clean water for at least 15 minutes and remove contact lenses if present. If inhaled, move to fresh air immediately. Seek medical attention promptly, especially given the carcinogenic classification. Provide the safety data sheet to medical personnel for proper treatment guidance.

How to dispose of 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione appropriately?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione must be disposed of as hazardous waste due to its carcinogenic classification and environmental toxicity. Contact licensed hazardous waste disposal companies authorized to handle carcinogenic substances. Never dispose of through regular waste streams or sewage systems due to its aquatic toxicity classification. Waste should be properly labeled, containerized, and documented according to local and European waste regulations. Incineration at licensed high-temperature facilities is typically the preferred disposal method for organic carcinogenic compounds.

How to transport 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is classified as ADR Class 9 (Miscellaneous Dangerous Goods), Packing Group III for transportation purposes. Packages must bear appropriate UN markings, proper shipping names, and hazard labels including GHS08 (health hazard) and GHS09 (environmental hazard) pictograms. Use approved packaging suitable for Packing Group III substances and ensure proper documentation accompanies shipments. Transport vehicles must comply with ADR regulations for Class 9 materials, and drivers require appropriate dangerous goods training certification.

Is 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione subject to specific regulations?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is subject to multiple European regulations including REACH registration requirements and CLP classification obligations. The substance is classified as Carc. 2 (suspected carcinogen), Aquatic Acute 1, and Aquatic Chronic 1 under CLP regulation. While not currently listed as an SVHC, its carcinogenic classification may trigger authorization requirements in certain applications. Companies must ensure proper registration, safety data sheet provision, and workplace exposure controls. National occupational health regulations may impose additional handling and exposure monitoring requirements.

Where to buy 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione in Europe?

3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides this compound to qualified industrial customers with proper handling capabilities for carcinogenic substances. Due to its hazardous classification, purchases typically require verification of appropriate safety measures and intended use documentation. Contact OYSI's technical team for product specifications, regulatory compliance support, and delivery arrangements throughout European markets while ensuring full regulatory compliance.

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3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

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