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3,5,5-Trimethyl-2-pyrrolidinone - Reagent Grade, high purity , CAS No.14482-00-9
Basic Description
Synonyms
SCHEMBL9823449 | SS-4953 | AKOS026675685 | 2-Pyrrolidinone, 3,5,5-trimethyl- | 3,5,5-trimethyl-2-pyrrolidinone | EN300-95649 | Z1263714376 | NSC63877 | NSC-63877 | MFCD19982761 | 3,5,5-trimethylpyrrolidin-2-one | 3,5,5-Trimethyl-2-pyrrolidinone, AldrichCP
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Pyrrolidones
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolidine-2-ones
Alternative Parents
Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
2-pyrrolidone - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine 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.
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
3,5,5-trimethylpyrrolidin-2-one
INCHI
InChI=1S/C7H13NO/c1-5-4-7(2,3)8-6(5)9/h5H,4H2,1-3H3,(H,8,9)
InChIKey
JJXUKXQTFKDOSH-UHFFFAOYSA-N
Smiles
CC1CC(NC1=O)(C)C
Isomeric SMILES
CC1CC(NC1=O)(C)C
PubChem CID
247984
Molecular Weight
127.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
127.180 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
127.1 Da
Monoisotopic Mass
127.1 Da
Topological Polar Surface Area
29.100 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
140.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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