4-Amino-2-(methylthio)pyrimidine-5-carboxylic acid - ≥98% , CAS No.771-81-3

CAS: 771-81-3 Cat. No.: A194999 Molecular Weight: 185.2

GRADE & PURITY ≥98%

Synonyms

4-amino-2-(methylthio)pyrimidine-5-carboxylic acid | 4-Amino-2-methylmercaptopyrimidine-5-carboxylic acid | AOBVZYNKWONVRH-UHFFFAOYSA-N | SCHEMBL3084614 | DTXSID60622722 | EN300-142704 | STK946254 | MFCD00186102 | BBL028358 | 4-amino-2-(methylsulfanyl)pyr

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-amino-2-(methylthio)pyrimidine-5-carboxylic acid | 4-Amino-2-methylmercaptopyrimidine-5-carboxylic acid | AOBVZYNKWONVRH-UHFFFAOYSA-N | SCHEMBL3084614 | DTXSID60622722 | EN300-142704 | STK946254 | MFCD00186102 | BBL028358 | 4-amino-2-(methylsulfanyl)pyr

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C(C(=N1)N)C(=O)O
• IUPAC Name: 4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid
• InChIKey: AOBVZYNKWONVRH-UHFFFAOYSA-N
• INCHI: 1S/C6H7N3O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)(H2,7,8,9)
• Isomeric SMILES: CSC1=NC=C(C(=N1)N)C(=O)O
• Molecular Weight: 185.2
• Reaxy-Rn: 151482
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=151482&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids Sulfenyl compounds Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Sulfenyl compound - Thioether - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 185.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 185.026 Da
• Monoisotopic Mass: 185.026 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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. Yan Shen, Chao Guo, Ting Lu, Xu-Yang Ding, Man-Tong Zhao, Min Zhang, Hui-Lin Liu, Liang Song, Da-Yong Zhou.  (2021)  Effects of gallic acid alkyl esters and their combinations with other antioxidants on oxidative stability of DHA algae oil.  FOOD RESEARCH INTERNATIONAL,      [PMID:33992380] [10.1016/j.foodres.2021.110280]