(2H5)ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl (2H5)ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 145591
• Molecular Formular: C12H21N2O3PS
• Molecular Mass: 304.345501
• Monoisotopic Mass: 304.10105017
• SMILES: CCOP(=S)(Oc1cc(nc(n1)C(C)C)C)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
• InChI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl (^2H₅)ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₅)ethyl 2-isopropyl-6-methylpyrimidin-4-yl (^2H₅)ethoxy(sulfanylidene)phosphonite
• Synonyms: Diazinon-(diethyl-d10); O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate-d10; NSC 8938-d10; Oleodiazinon-d10; Phosphorothioc Acid O,O-diethyl-d10 O-[6-methyl-2-(1-methylethyl)-4-pyrimidinyl] Ester; Diazinon-d10; 二嗪磷-二乙基-d10

Database IDs

• CAS Number: 100155-47-3
• MDL Number: MFCD00144095
• PubChem SID: 24872724; 162239796
• PubChem CID: 16213547

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.1917973
• Log P: 4.1920614
• Molar Refractivity: 80.7596 cm^3
• Polarizability: 31.880033 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1715717

PROPERTIES

Physical Property

• Solubility: Benzene; Ether; Methanol
• Apperance: Clear Liquid
• Boiling Point: 120°C (dec); 83-84 °C/0.002 mmHg(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 1.152 g/mL at 25 °C
• Refractive Index: n20/D 1.4978(lit.)
• Mass Shift: M+10

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 24/25-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 314.31 by atom % calculation
• Empirical Formula (Hill Notation): C12D10H11N2O3PS

DETAILS

Sigma Aldrich - 492175

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D416882

A labelled cholinesterase inhibitor; a nonsystemic organophosphate insecticide

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)