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Propetamphos - analytical standard, high purity , CAS No.31218-83-4
Basic Description
Synonyms
SAN 52139 | Sandoz 52139 | Tox21_300863 | W-110796 | E-Propetamphos | isopropyl (E)-3-(((ethylamino)(methoxy)phosphorothioyl)oxy)but-2-enoate | O-(1-Isopropoxycarbonyl-1-propen-2-yl)-O-methyl N-ethyl-phosphoramidothionate | DTXCID5012470 | NCGC00163952-02
Specifications & Purity
analytical standard
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.
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty acid esters
Alternative Parents
Thiophosphoric acid esters Enoate esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty acid ester - Thiophosphoric acid ester - Organic thiophosphoric acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors
Phosphoramido insecticides
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
propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
INCHI
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+
InChIKey
BZNDWPRGXNILMS-VQHVLOKHSA-N
Smiles
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
Isomeric SMILES
CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C
WGK Germany
3
RTECS
GQ4750000
UN Number
3018
Packing Group
I
Molecular Weight
281.31
Beilstein
1979853
Reaxy-Rn
2280373
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2280373&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.495
Boil Point(°C)
87-89°C
Melt Point(°C)
87-89°C
Molecular Weight
281.310 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
8
Exact Mass
281.085 Da
Monoisotopic Mass
281.085 Da
Topological Polar Surface Area
88.900 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
330.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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C23161319