5-Bromo-4-hydroxy-2-methylpyrimidine - ≥95% , CAS No.1676-57-9

CAS: 1676-57-9 Cat. No.: B181969 Summenformel: C₅H₅BrN₂O Molekulargewicht: 189

GRADE & PURITY ≥95%

Synonyms

5-bromo-2-methylpyrimidin-4(3H)-one | 5-Bromo-2-methyl-4(1H)-pyrimidinone | MFCD11044805 | SY108541 | AMY14016 | UNII-D5YF57V4QW | (S)-N-Methylphenylalanine | 5-bromo-2-methyl-1H-pyrimidin-6-one | AKOS015892456 | (1,1-dimethyl ethyl) L-tyrosinate | 5-(4-H

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

5-bromo-2-methylpyrimidin-4(3H)-one | 5-Bromo-2-methyl-4(1H)-pyrimidinone | MFCD11044805 | SY108541 | AMY14016 | UNII-D5YF57V4QW | (S)-N-Methylphenylalanine | 5-bromo-2-methyl-1H-pyrimidin-6-one | AKOS015892456 | (1,1-dimethyl ethyl) L-tyrosinate | 5-(4-H

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488198438

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198438

Kanonisches Lächeln

CC1=NC=C(C(=O)N1)Br

IUPAC Name

5-bromo-2-methyl-1H-pyrimidin-6-one

InChIKey

WXBZTJGZVILJIA-UHFFFAOYSA-N

INCHI

1S/C5H5BrN2O/c1-3-7-2-4(6)5(9)8-3/h2H,1H3,(H,7,8,9)

Isomere SMILES

CC1=NC=C(C(=O)N1)Br

Molekulargewicht

189

Reaxy-Rn

119212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119212&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 189.010 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 187.959 Da
• Monoisotopic Mass: 187.959 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 207.000
• 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