4-Hydroxy-6-methylpyrimidine - ≥97% , CAS No.3524-87-6

CAS: 3524-87-6 Cat. No.: W133669 Fórmula: C₅H₆N₂O Peso molecular: 110.11 Número CE: 222-543-4

GRAU & PUREZA ≥97%

Synonyms

6-Methyl-4-pyrimidinol | 6-methyl-3,4-dihydropyrimidin-4-one | 6-Methyl-4(3H)-pyrimidinone | H1675 | DTXSID2063056 | 6-Methyl-4-oxopyrimidine | SCHEMBL503863 | 1849316-98-8 | FT-0648295 | SCHEMBL11154028 | AKOS002363247 | J-515770 | NSC193523 | NSC-193523

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

6-Methyl-4-pyrimidinol | 6-methyl-3,4-dihydropyrimidin-4-one | 6-Methyl-4(3H)-pyrimidinone | H1675 | DTXSID2063056 | 6-Methyl-4-oxopyrimidine | SCHEMBL503863 | 1849316-98-8 | FT-0648295 | SCHEMBL11154028 | AKOS002363247 | J-515770 | NSC193523 | NSC-193523

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488202888

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202888

Sorrisos canónicos

CC1=CC(=O)NC=N1

IUPAC Name

4-methyl-1H-pyrimidin-6-one

InChIKey

LHRIUKSRPHFASO-UHFFFAOYSA-N

INCHI

1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)

SMILES isoméricas

CC1=CC(=O)NC=N1

WGK Alemanha

3

Peso molecular

110.11

Reaxy-Rn

109748

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109748&ln=

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: Pyrimidones
• Alternative Parents: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

• Sensibilidade: Air Sensitive
• Ponto de fusão (°C): 147 °C
• Peso molecular: 110.110 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 110.048 Da
• Monoisotopic Mass: 110.048 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 169.000
• 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