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3-Cyano-5-methylisoxazole, 97% - ≥97%, high purity , CAS No.57351-99-2
Basic Description
Synonyms
DS-4995 | CHEBI:194876 | JTPIMYCMWLOEDD-UHFFFAOYSA-N | 5-methyl-1,2-oxazole-3-carbonitrile | SY021629 | SCHEMBL523674 | 5-METHYL-3-ISOXAZOLECARBONITRILE | MFCD09064940 | AM100973 | Z1201624959 | 5-Methyl-isoxazole-3-carbonitrile | 5-Methylisoxazole-3-carb
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Isoxazoles
Intermediate Tree Nodes
Not available
Direct Parent
Isoxazoles
Alternative Parents
Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-methyl-1,2-oxazole-3-carbonitrile
INCHI
InChI=1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3
InChIKey
JTPIMYCMWLOEDD-UHFFFAOYSA-N
Smiles
CC1=CC(=NO1)C#N
Isomeric SMILES
CC1=CC(=NO1)C#N
Molecular Weight
108.1
Reaxy-Rn
110740
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110740&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
108.100 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
108.032 Da
Monoisotopic Mass
108.032 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
126.000
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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