2-(2-chloropyrimidin-5-yl)acetic acid - ≥97% , CAS No.933685-81-5

CAS: 933685-81-5 Cat. No.: A635183 Molecular Weight: 172.57 EC Number: 869-902-7 PubChem CID: 55267811

GRADE & PURITY ≥97%

Synonyms

2-Chloropyrimidine-5-acetic acid | QUXDHXIGIYSSPG-UHFFFAOYSA-N | AKOS006314077 | 2-(2-chloropyrimidin-5-yl)acetic acid | D76258 | 2-chloro-5-carboxymethylpyrimidine | EN300-150712 | SB57159 | SCHEMBL1404488 | PS-18343 | 2-(2-chloropyrimidin-5-yl)aceticaci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloropyrimidine-5-acetic acid | QUXDHXIGIYSSPG-UHFFFAOYSA-N | AKOS006314077 | 2-(2-chloropyrimidin-5-yl)acetic acid | D76258 | 2-chloro-5-carboxymethylpyrimidine | EN300-150712 | SB57159 | SCHEMBL1404488 | PS-18343 | 2-(2-chloropyrimidin-5-yl)aceticaci

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC(=N1)Cl)CC(=O)O
• IUPAC Name: 2-(2-chloropyrimidin-5-yl)acetic acid
• InChIKey: QUXDHXIGIYSSPG-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O2/c7-6-8-2-4(3-9-6)1-5(10)11/h2-3H,1H2,(H,10,11)
• Isomeric SMILES: C1=C(C=NC(=N1)Cl)CC(=O)O
• Alternate CAS: 933685-81-5
• PubChem CID: 55267811
• Molecular Weight: 172.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Halopyrimidines
          • Level6 2-halopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Halopyrimidines
• Direct Parent: 2-halopyrimidines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyrimidines. These are aromatic compounds containing a pyrimidine ring substituted at the 2-position with a halogen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 172.570 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.004 Da
• Monoisotopic Mass: 172.004 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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

References

1. Wenjing Xi, Zhengwen Ding, Haohao Ren, Hong Chen, Yonggang Yan, Qiyi Zhang.  (2021)  Effects of pullulan on the biomechanical and anti-collapse properties of dicalcium phosphate dihydrate bone cement.  JOURNAL OF BIOMATERIALS APPLICATIONS,      [PMID:34074159] [10.1177/08853282211020158]