プロペタンホス - 分析標準 , CAS No.31218-83-4

CAS: 31218-83-4 Cat. No.: P114179 分子式: C₁₀H₂₀NO₄PS 分子量: 281.31 Beilstein Registry Number: 1979853 EC番号: 250-517-2

GRADE & PURITY Analytical standard

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

Storage

2～8℃で保存

Shipped In

濡れた氷

Specifications

同義語

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

仕様と純度

分析標準

保管条件

2～8℃で保存

入荷

濡れた氷

等級

分析用標準物質

名前と識別子

• パブケム・シド: 508816286
• カノニカル・スマイル: CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
• IUPAC Name: propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
• InChIKey: BZNDWPRGXNILMS-VQHVLOKHSA-N
• 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+
• 異性体SMILES: CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C
• WGKドイツ: 3
• RTECS: GQ4750000
• UN番号: 3018
• 包装グループ: I
• 分子量: 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.495
• 沸点（°C）: 87-89°C
• 融点（°C）: 87-89°C
• 分子量: 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