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Indoxacarb Solution in Acetonitrile - 1000μg/mL in Acetonitrile, uncertainty 2%, high purity , CAS No.144171-61-9
Basic Description
Synonyms
HY-B0834 | Tox21_303872 | INDOXACARB, (R,S)- | methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate | NCGC00357134-01 | DPX-MP 062 | EX-A2190 | INDOXACARB (RS)-FORM [MI] | (+-)-
Specifications & Purity
1000μg/mL in Acetonitrile, uncertainty 2%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylcarbamic acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Phenylcarbamic acid esters
Alternative Parents
N-phenylureas Indanes Phenoxy compounds Phenol ethers Semicarbazones Aryl chlorides Carbamate esters Methyl esters Trihalomethanes Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organochlorides Alkyl fluorides Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylcarbamic acid ester - N-phenylurea - Indane - Phenoxy compound - Phenol ether - Aryl chloride - Aryl halide - Semicarbazone - Semicarbazide - Carbamic acid ester - Methyl ester - Trihalomethane - Carboxylic acid ester - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Alkyl halide - Halomethane - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
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)
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
methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
INCHI
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
InChIKey
VBCVPMMZEGZULK-UHFFFAOYSA-N
Smiles
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
Isomeric SMILES
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
WGK Germany
3
Molecular Weight
527.83
Reaxy-Rn
11322125
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11322125&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
527.800 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
5
Exact Mass
527.071 Da
Monoisotopic Mass
527.071 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
36
Formal Charge
0
Complexity
912.000
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
Citations of This Product
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6 Citations