4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde - ≥97% , CAS No.770-31-0

CAS: 770-31-0 Cat. No.: A177409 Molecular Weight: 169.2 EC Number: 983-855-0

GRADE & PURITY ≥97%

Synonyms

4-amino-2-(methylthio)pyrimidine-5-carbaldehyde|770-31-0|4-AMINO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE|4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde|4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde|4-AMINO-2-(METHYLTHIO)-5-PYRIMIDINECARBOXALDEH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-amino-2-(methylthio)pyrimidine-5-carbaldehyde | 770-31-0 | 4-AMINO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE | 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde | 4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde | 4-AMINO-2-(METHYLTHIO)-5-PYRIMIDINECARBOXALDEH

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C(C(=N1)N)C=O
• IUPAC Name: 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde
• InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N
• INCHI: 1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
• Isomeric SMILES: CSC1=NC=C(C(=N1)N)C=O
• Molecular Weight: 169.2
• Reaxy-Rn: 127916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aryl-aldehydes Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - Aryl-aldehyde - Alkylarylthioether - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: Hygroscopic
• Molecular Weight: 169.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 169.031 Da
• Monoisotopic Mass: 169.031 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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