(乙基硫代甲基)膦酸二乙酯 | 54091-78-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 中文名称: (乙基硫代甲基)膦酸二乙酯
• 中文别名: (乙基硫代甲基)磷酸二乙酯
• 英文名称: Diethyl ethylthiomethyl phosphonate
• 英文别名: Diethyl ((ethylthio)methyl)phosphonate；1-[ethoxy(ethylsulfanylmethyl)phosphoryl]oxyethane
• CAS: 54091-78-0
• 化学式: C₇H₁₇O₃PS
• mdl: MFCD00009269
• 分子量: 212.25
• InChiKey: FTTKKJQNGIJGOC-UHFFFAOYSA-N

物化性质

• 沸点：
  127-127.5 °C(Press: 7 Torr)
• 密度：
  1.097 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  遵循规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  60.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S26,S37/39
• WGK Germany：
  3
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密封装的容器中。应储存在阴凉、干燥的地方。

SDS

Name:	Diethyl (Ethylthiomethyl)-Phosphonate Material Safety Data Sheet
Synonym:	None Known
CAS:	54091-78-0

Section 1 - Chemical Product MSDS Name:Diethyl (Ethylthiomethyl)-Phosphonate Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54091-78-0	Diethyl (Ethylthiomethyl)-Phosphonate	ca. 100%	258-971-3

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Stench.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. May cause headache. May cause nausea and possible vomiting. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

---

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 54091-78-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless or slight yellow
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 110 deg C ( 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0970g/cm3
Molecular Formula: C7H17O3PS
Molecular Weight: 212.24

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Phosphine, carbon monoxide, oxides of sulfur, oxides of phosphorus, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54091-78-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Diethyl (Ethylthiomethyl)-Phosphonate - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 54091-78-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54091-78-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54091-78-0 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (乙基硫代甲基)膦酸二乙酯 在 Oxone 作用下， 以 甲醇 、 水 为溶剂， 反应 14.0h， 以1.9 g的产率得到diethyl ((ethylsulfonyl)methyl)phosphonate
  参考文献：
  名称：

  [EN] PURINE DERIVATIVES AS CD73 INHIBITORS FOR THE TREATMENT OF CANCER
  [FR] DÉRIVÉS DE PURINE EN TANT QU'INHIBITEURS DE CD73 POUR LE TRAITEMENT DU CANCER

  摘要：

  提供的是新颖化合物、其药学上可接受的盐以及其药物组合物，这些化合物是CD73的抑制剂，并可用于癌症治疗。

  公开号：

  WO2015164573A1
• 作为产物：
  描述：

  chloromethyl ethyl sulfide 、 sodium diethyl phosphite 在 1,4-二氧六环 作用下， 生成 (乙基硫代甲基)膦酸二乙酯
  参考文献：
  名称：

  über einige schwefelhaltige Phosphon- 和 Phosphinsäureester

  摘要：

  Durch Umsetzung α-chlorierter Thioäther mit Natriumdiäthylphosphit oder Triäthylphosphit wurden Alkyl-mercaptomethyl-phosphonsäure-diäthylester dargestellt。Die Reaktion von Phosphoniten mit Chlormethyl-äthyl-sulfid führte 在类似物 Weise zu Phosphinsäureestern, die zu den entsprechenden Sulfonyl-phosphinsäureestern oxydiert wurden。Letztere besitzen eine Methylengruppe mit schwach aktivierten Wasserstoffatomen。

  DOI：

  10.1002/ardp.19592920307

文献信息

• [EN] PIPERIDINE OR PIPERAZINE LINKED IMIDAZOLE AND TRIAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG<br/>[FR] DÉRIVÉS D'IMIDAZOLE ET DE TRIAZOLE LIÉS À LA PIPÉRIDINE OU LA PIPÉRAZINE ET LEURS PROCÉDÉS D'UTILISATION POUR AMÉLIORER LA PHARMACOCINÉTIQUE D'UN MÉDICAMENT
  申请人：MERCK SHARP & DOHME

  公开号：WO2015070367A1

  公开（公告）日：2015-05-21

  The piperidine or piperazine linked imidazole and triazole derivatives, compositions comprising said compounds, alone or in combination with other drugs, and methods of using the compounds for improving the pharmacokinetics of a drug are provided. The compounds of the invention are useful in human and veterinary medicine for inhibiting CYP3A4 and for improving the pharmacokinetics of a therapeutic compound that is metabolized by CYP3A4.

  提供了与哌啶或哌嗪连接的咪唑和三唑衍生物，包括所述化合物的组合物，单独或与其他药物结合使用的方法，以及用于改善药物的药代动力学的化合物的方法。该发明的化合物在人类和兽医学中用于抑制CYP3A4并改善由CYP3A4代谢的治疗化合物的药代动力学。
• [EN] PIPERIDINE OR PIPERAZINE LINKED IMIDAZOLE AND TRIAZOLE DERIVATIVES AND METHODS OF USE THEREOF FOR IMPROVING THE PHARMACOKINETICS OF A DRUG<br/>[FR] DÉRIVÉS DE TRIAZOLE ET D'IMIDAZOLE À LIAISON PIPÉRIDINE OU PIPÉRAZINE ET LEURS PROCÉDÉS D'UTILISATION POUR AMÉLIORER LA PHARMACOCINÉTIQUE D'UN MÉDICAMENT
  申请人：MERCK SHARP & DOHME

  公开号：WO2015073310A1

  公开（公告）日：2015-05-21

  The present invention relates to piperidine or piperazine linked imidazole and triazole derivatives, compositions comprising said compounds, alone or in combination with other drugs, and methods of using the compounds for improving the pharmacokinetics of a drug. The compounds of the invention are useful in human and veterinary medicine for inhbiting CYP3A4 and for improving the pharmacokinetics of a therapeutic compound that is metabolized by CYP3A4.

  本发明涉及哌啶或哌嗪连接的咪唑和三唑衍生物，包含所述化合物的组合物，单独或与其他药物结合使用的方法，以及用于改善药物的药代动力学的化合物的方法。本发明的化合物在人类和兽医医学中用于抑制CYP3A4并改善由CYP3A4代谢的治疗化合物的药代动力学。
• An approach to biologically important<i>S</i>-heterocycles, dithiocarbamyls, and their relevant phosphono derivatives
  作者：Maha D. Khidre、Azza A. Kamel、Wafaa M. Abdou

  DOI：10.1002/jhet.5570420114

  日期：2005.1

  The feasibility of insertions of carbanions between two sulfur atoms has been reported when 5-(4-chlorophenyl)-4-cyano-1,2-dithiol-3-thione (1) and tetramethylthiuram disulfide (17) were allowed to react with unsaturated 2a,b and active phosphonium salts 11a,b. The reactions afforded, mainly, 1,3-dithiols 4a,b and 14a,b together with substituted thiophenes 10a,b and 16a,b. Reactions of 1 and 17 with

  当使5-（4-氯苯基）-4-氰基-1,2-二硫醇-3-硫酮（1）和四甲基秋兰姆二硫化物（17）与不饱和化合物反应时，已经报道了在两个硫原子之间插入碳负离子的可行性。2a，b和活性phospho盐11a，b。反应主要得到1，3-二硫醇4a，b和14a，b以及取代的噻吩10a，b和16a，b。的反应1和17用α-烷基硫代膦酸酯24A，B，得到膦酸酯25a和25b和图26A，B分别。
• [EN] PIPERIDINONE DERIVATIVES AS MDM2 INHIBITORS FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE LA PIPÉRIDINONE EN TANT QU'INHIBITEURS DE MDM2 POUR LE TRAITEMENT DU CANCER
  申请人：AMGEN INC

  公开号：WO2011153509A1

  公开（公告）日：2011-12-08

  The present invention provides MDM2 inhibitor compounds of Formula (I), wherein the variables are defined above, which compounds are useful as therapeutic agents, particularly for the treatment of cancers. The present invention also relates to pharmaceutical compositions that contain an MDM2 inhibitor.

  本发明提供了式（I）的MDM2抑制剂化合物，其中变量如上所定义，这些化合物可用作治疗剂，特别是用于癌症的治疗。本发明还涉及含有MDM2抑制剂的药物组合物。
• Ring Transformations of 1,2,4-Dithiazoles: Synthesis and Biological Studies of Novel S-Heterocycles, and Their Relevant Phosphono Derivatives
  作者：Wafaa M. Abdou、Maha D. Khidre

  DOI：10.1515/znb-2007-0113

  日期：2007.1.1

  Reactions of 5-phenyl-3(3H)-thioxo-1,2,4-dithiazole (1) with unsaturated and active phosphonium salts as well as with phosphonates, at r. t. and under the effect of basic catalysis, afforded mainly 1,3,5- dithiazines 5, 12, 17a, 17b, 23a or 23b. Substituted 1,3-dithiol 7 and 1,3-thiazoles 13, 19a, 19b, 22a and 22b were isolated as by-products. 1,3,5-Dithiazine products showed pharmacological potency

  5-苯基-3(3H)-硫代-1,2,4-二噻唑 (1) 与不饱和和活性鏻盐以及膦酸盐在室温和碱性催化作用下反应，主要得到 1,3 ,5-二噻嗪 5、12、17a、17b、23a 或 23b。作为副产物分离出取代的 1,3-二硫醇 7 和 1,3-噻唑 13、19a、19b、22a 和 22b。1,3,5-二噻嗪产品显示出药理效力。