4,6-Dimethoxy-2-mercaptopyrimidine - ≥98% , CAS No.57235-35-5

CAS: 57235-35-5 Cat. No.: D345156 Fórmula: C₆H8N₂O₂S Peso molecular: 172.21 PubChem CID: 10313510

GRADE & PURITY ≥98%

Synonyms

4,6-Dimethoxy-2-mercaptopyrimidine | PCVRHOZHSQQRMC-UHFFFAOYSA-N | SCHEMBL1067804 | W-203154 | 4,6-Dimethoxy-pyrimidine-2-thiol | 4,6-dimethoxypyrimidine-2-thiol | 4,6-dimethoxy-1H-pyrimidine-2-thione | A8162 | 2-MERCAPTO-4,6-DIMETHOXYPYRIMIDINE | AC-2664

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4,6-Dimethoxy-2-mercaptopyrimidine | PCVRHOZHSQQRMC-UHFFFAOYSA-N | SCHEMBL1067804 | W-203154 | 4,6-Dimethoxy-pyrimidine-2-thiol | 4,6-dimethoxypyrimidine-2-thiol | 4,6-dimethoxy-1H-pyrimidine-2-thione | A8162 | 2-MERCAPTO-4,6-DIMETHOXYPYRIMIDINE | AC-2664

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488196625

Sorrisos canónicos

COC1=CC(=NC(=S)N1)OC

IUPAC Name

4,6-dimethoxy-1H-pyrimidine-2-thione

InChIKey

PCVRHOZHSQQRMC-UHFFFAOYSA-N

INCHI

1S/C6H8N2O2S/c1-9-4-3-5(10-2)8-6(11)7-4/h3H,1-2H3,(H,7,8,11)

SMILES isoméricas

COC1=CC(=NC(=S)N1)OC

PubChem CID

10313510

Peso molecular

172.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidinethiones
• Alternative Parents: Alkyl aryl ethers 2-Thiopyrimidines Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Alkyl aryl ether - Hydropyrimidine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Índice de refração: n20D1.58 (Predicted)
• Ponto de ebulição (°C): 250.92° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 114.41° C (Predicted)
• Peso molecular: 172.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.031 Da
• Monoisotopic Mass: 172.031 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1