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(S)-4-isobutyloxazolidin-2-one - ≥98%, high purity , CAS No.17016-85-2
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azolidines
Subclass
Oxazolidines
Intermediate Tree Nodes
Not available
Direct Parent
Oxazolidinones
Alternative Parents
Carbamate esters Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Oxazolidinone - Carbamic acid ester - Oxacycle - Azacycle - 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 oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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.
Associated Targets(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
(4S)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
INCHI
InChI=1S/C7H13NO2/c1-5(2)3-6-4-10-7(9)8-6/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKey
QQOAHLJDKWZJPD-LURJTMIESA-N
Smiles
CC(C)CC1COC(=O)N1
Isomeric SMILES
CC(C)C[C@H]1COC(=O)N1
PubChem CID
8063317
Molecular Weight
143.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
143.180 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
143.095 Da
Monoisotopic Mass
143.095 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
134.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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