Iodoethane-d5

Base Information

• Chemical Name: Iodoethane-d5
• CAS No.: 6485-58-1
• Molecular Formula: C2D5I
• Molecular Weight: 160.927
• Hs Code.: 28459000
• European Community (EC) Number: 663-294-5
• DSSTox Substance ID: DTXSID90369259
• Nikkaji Number: J1.110.107K
• Wikidata: Q82156310
• Mol file: 6485-58-1.mol

Synonyms:Iodoethane-d5;6485-58-1;1,1,1,2,2-pentadeuterio-2-iodoethane;Ethyl-d5 iodide;IODOETHANE-D5-D;1-Iodoethane-1,1,2,2,2-d5;Iodoethane D5;Ethane-d5, iodo-;perdeuterioethyl iodide;Ethane-1,1,1,2,2-d5,2-iodo-;SCHEMBL508798;DTXSID90369259;MFCD00001092;AKOS015913208;CS-T-56727;HY-W131797;Iodoethane-d5 contains copper as stabilizer;CS-0197773;D98100;A935700;Iodoethane-d5, 99.5 atom % D, contains copper as stabilizer

Chemical Property of Iodoethane-d5

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 128mmHg at 25°C
• Melting Point: -108 °C(lit.)
• Refractive Index: n20/D 1.5091(lit.)
• Boiling Point: 69-73 °C(lit.)
• Flash Point: 53 °C
• PSA: 0.00000
• Density: 2.012 g/mL at 25 °C
• LogP: 1.44130
• Storage Temp.: Flammables area
• Solubility.: Chloroform, Ethyl Acetate
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 160.97498
• Heavy Atom Count: 3
• Complexity: 2.8

Purity/Quality:

99%, ^*data from raw suppliers

Iodoethane-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xn
• Statements: 23/24/25-42/43-63-36/37/38-22
• Safety Statements: 23-26-36/37/39-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCI
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])I
• General Description: IODOETHANE-D5 (also known as Ethyl-d5 iodide, Iodopentadeuterioethane, or Pentadeuteroethyl iodide) is a deuterated form of iodoethane used as a reagent in the synthesis of deuterium-labeled compounds, such as [D5-ethyl]-tamoxifen, to study metabolic pathways and DNA adduct formation. Its incorporation into tamoxifen derivatives enables mechanistic investigations into cytochrome P-450-mediated α-oxidation and the resulting electrophilic intermediates responsible for DNA adduct formation, which is relevant to understanding tamoxifen's potential carcinogenic effects.

Technology Process of Iodoethane-d5

There total 1 articles about Iodoethane-d5 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethyl iodide (75-03-6) → butane-d10 (7582-04-9,352431-08-4) + 1,1,1,2,2-pentadeuterio-butane (69751-60-6) + iodoethane-d5 (6485-58-1) + n-butane (106-97-8,9003-29-6,9021-92-5)

Guidance literature:

With <(C2D5)Ni((1R,4R,8S,11S)-1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)>⁺; lithium perchlorate; In sodium hydroxide; Product distribution; Mechanism; by mass spectral analysis;

DOI:10.1021/ja00264a024

Reference yield: 97.0%

(S)-benzyl 5-bromo-2,3-dihydro-1H-inden-2-ylcarbamate (889362-93-0) + iodoethane-d5 (6485-58-1) → (S)-benzyl 5-bromo-2,3-dihydro-1H-inden-2-yl([2H5]ethyl)carbamate (1403324-90-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

DOI:10.1002/jlcr.2951

Reference yield: 93.62%

iodoethane-d5 (6485-58-1) + para-bromobenzenethiol (106-53-6) → 1-bromo-4-(1,1,2,2,2-pentadeuteroethylthio)benzene

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 30 ℃; for 16h; Inert atmosphere;

upstream raw materials:

ethyl iodide

Downstream raw materials:

chloro-pentadeuterio-ethane

Ethyl α-(ethyl)acetoacetate

<3,3,4,4,4-2H5>-1-<4-(2-chloroethoxy)phenyl>-2-phenyl1-butanone

C₁₁H₁₄⁽²⁾H₅NO₅

Refernces

Synthesis of -tamoxifen; A Mechanistic Probe of Tamoxifen Induced Hepatic DNA Adduct Formation

10.1002/jlcr.2580340810

The research aimed to investigate the mechanism of tamoxifen-induced hepatic DNA adduct formation by synthesizing a tamoxifen derivative with a fully deuterated ethyl group, known as [D5-ethyl]-tamoxifen. The purpose was to probe the mechanism by which tamoxifen forms covalent DNA adducts, which is believed to be a consequence of liver cancer in rats and has implications for its use as a breast cancer preventative agent. The researchers hypothesized that cytochrome P-450 mediated α-oxidation of the ethyl group in tamoxifen is the key step in forming electrophilic alkylating agents capable of DNA adduct formation. The synthesis involved several chemicals, including 1-[4-(2-chloroethoxy)phenyl]-2-phenylethanone, sodium hydride, [D5]-iodoethane, phenyllithium, and dimethylamine, among others. The study concluded with the successful preparation of [D5-ethyl]-tamoxifen, which allows for the measurement of DNA adducts through 32P-postlabelling experiments, providing a tool to further understand the metabolic pathways and potential carcinogenic effects of tamoxifen.

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