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Apronal - ≥98.0%(HPLC), high purity , CAS No.528-92-7
Basic Description
Synonyms
Allylisopropylacetylurea | D88535 | s6450 | BRN 1775529 | N-carbamoyl-2-propan-2-ylpent-4-enamide | Allylisopropylacetylurea;Apronalide | Apronal | Isopropylallylazetylkarbamid [German] | N-Carbamoyl-2-isopropyl-4-pentenamide | UNII-V18J24E25E | Allylisop
Specifications & Purity
≥98%(HPLC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic carbonic acids and derivatives
Subclass
Ureas
Intermediate Tree Nodes
Ureides
Direct Parent
N-acyl ureas
Alternative Parents
N-acyl amines Dicarboximides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
N-acyl urea - N-acyl-amine - Dicarboximide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl 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
Pubchem Sid
504751992
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504751992
IUPAC Name
N-carbamoyl-2-propan-2-ylpent-4-enamide
INCHI
InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
InChIKey
KSUUMAWCGDNLFK-UHFFFAOYSA-N
Smiles
CC(C)C(CC=C)C(=O)NC(=O)N
Isomeric SMILES
CC(C)C(CC=C)C(=O)NC(=O)N
RTECS
YT5775000
Molecular Weight
184.24
Reaxy-Rn
1775529
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1775529&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water; Soluble in Ether,Alcohol
Melt Point(°C)
194-198℃
Molecular Weight
184.240 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
184.121 Da
Monoisotopic Mass
184.121 Da
Topological Polar Surface Area
72.200 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
212.000
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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F2417138