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Methyl 2-(methylthio)pyrimidine-5-carboxylate - 97%, high purity , CAS No.38275-41-1
Basic Description
Synonyms
Methyl 2-(Methylthio)pyrimidine-5-carboxylate | 38275-41-1 | Methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate | Methyl 2-methylsulfanylpyrimidine-5-carboxylate | Methyl 2-methylthiopyrimidine-5-carboxylate | C7H8N2O2S | MFCD00194932 | 2-thiomethylpyrimidine-5-carboxyl
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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
Alkylarylthioethers Methyl esters Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine-5-carboxylic acid - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Thioether - Azacycle - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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.
Names and Identifiers
IUPAC Name
methyl 2-methylsulfanylpyrimidine-5-carboxylate
INCHI
InChI=1S/C7H8N2O2S/c1-11-6(10)5-3-8-7(12-2)9-4-5/h3-4H,1-2H3
InChIKey
PSYRMEZGAWNWHV-UHFFFAOYSA-N
Smiles
COC(=O)C1=CN=C(N=C1)SC
Isomeric SMILES
COC(=O)C1=CN=C(N=C1)SC
Molecular Weight
184.22
Reaxy-Rn
909866
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=909866&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
184.220 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
184.031 Da
Monoisotopic Mass
184.031 Da
Topological Polar Surface Area
77.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
157.000
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
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