2-(3,4-二甲氧基苯基硫代)乙酸 | 95735-63-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(3,4-二甲氧基苯基硫代)乙酸
• 中文别名: (3,4-二甲氧基苯基硫代)乙酸；2-(3,4-二甲氧基硫苯)醋酸
• 英文名称: 3,4-dimethoxyphenylthio acetic acid
• 英文别名: 2-((3,4-dimethoxyphenyl)thio)acetic acid；2-(3,4-Dimethoxyphenylthio)acetic acid；2-(3,4-dimethoxyphenyl)sulfanylacetic acid
• CAS: 95735-63-0
• 化学式: C₁₀H₁₂O₄S
• mdl: MFCD00052112
• 分子量: 228.269
• InChiKey: ANVXBTSSFGHHBD-UHFFFAOYSA-N

物化性质

• 熔点：
  99-104 °C
• 沸点：
  376.4±42.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化剂和碱接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 储存条件：
  密封保存，应储存在阴凉干燥的仓库中，并远离氧化剂。

SDS

Name:	2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet
Synonym:
CAS:	95735-63-0

Section 1 - Chemical Product MSDS Name:2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
95735-63-0	2-(3,4-Dimethoxyphenylthio)acetic acid	100	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 95735-63-0: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 103 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H12O4S
Molecular Weight: 228.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
Sulfur dioxide, carbon monoxide, carbon dioxide, sulfuric acid.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 95735-63-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(3,4-Dimethoxyphenylthio)acetic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 95735-63-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 95735-63-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 95735-63-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(3,4-二甲氧基苯基硫代)乙酸 在 硝酸 、 溶剂黄146 作用下， 生成 2-(4,5-dimethoxy-2-nitrophenylthio)acetic acid
  参考文献：
  名称：

  Baldick; Lions, Journal and Proceedings - Royal Society of New South Wales, 1938, vol. 71, p. 112,113

  摘要：

  DOI：
• 作为产物：
  描述：

  ethyl 2-((3,4-dimethoxyphenyl)thio)acetate 在 甲醇 、 sodium hydroxide 作用下， 反应 1.0h， 以3.05 g的产率得到2-(3,4-二甲氧基苯基硫代)乙酸
  参考文献：
  名称：

  一类砜及亚砜类化合物、其制备方法及医药用途

  摘要：

  本发明涉及一类砜及亚砜类化合物、其制备方法及医药用途，该类化合物具有乙酰胆碱酯酶抑制能力以及对痴呆症状具有治疗活性，本发明还公开了含有所述化合物的药用组合物，以及所述化合物或其药用盐或含有其的组合物在制备治疗阿尔茨海默病及相关痴呆症状的药物中的应用。

  公开号：

  CN114591312B

文献信息

• Macrolides with antibacterial activity
  申请人：——

  公开号：US20030199459A1

  公开（公告）日：2003-10-23

  The invention provides new macrolides antibiotics of formula (I) with improved biological properties and improved stability formula (I): wherein R 1 is hydrogen, cyano, —S(L) m R 2 , —S(O)(L) m R 2 , or —S(O) 2 (L) m R 2 ; L represents —(CH 2 ) n — or —(CH 2 ) n Z(CH 2 ) n′ —-; m is 0 or 1; n is 1, 2, 3, or 4; n′ is 0, 1, 2, 3, or 4; Z is O, S or NH; R2 is hydrogen, alkyl, heterocyclyl or aryl; which heterocyclyl and the aryl groups may be further substituted; * indicates a chiral center which is in the (R) or (S) form and pharmaceutically acceptable acid addition salts or in vivo cleavable esters thereof. 1

  该发明提供了具有改进生物性能和改进稳定性的新大环内酯类抗生素的公式(I)：其中R1为氢、氰基、—S(L)mR2、—S(O)(L)mR2或—S(O)2(L)mR2；L代表—(CH2)n—或—(CH2)nZ(CH2)n′—；m为0或1；n为1、2、3或4；n′为0、1、2、3或4；Z为O、S或NH；R2为氢、烷基、杂环烷基或芳基；其中杂环烷基和芳基基团可能进一步取代；*表示手性中心，为(R)或(S)形式，以及其药学上可接受的酸盐或体内可水解酯。
• [EN] POLYMERIZABLE COMPOUNDS WITH QUADRUPLE HYDROGEN BOND FORMING GROUPS<br/>[FR] COMPOSES POLYMERISABLES AVEC GROUPES FORMANT DES LIAISONS HYDROGENE QUADRUPLES
  申请人：KODAK POLYCHROME GRAPHICS LLC

  公开号：WO2004043935A1

  公开（公告）日：2004-05-27

  QHB-Modified free radical polymerizable compounds and free radical polymerizable compositions that comprise these compounds are disclosed. A QBH-modified free radical polymerizable compound has at least one moiety that comprises at least one free radical polymerizable group; a supporting backbone, and at least one and preferably at least two moieties capable of forming four or more, typically four, hydrogen bonds with similar or complementary units on other molecules or portions of molecules. Free radical polymerizable compositions that contain these compounds may be used in any of the well-knows applications for free radical polymerizable compositions. They are especially useful for the formation of imageable elements useful as lithographic printing plate precursors.

  修改后的自由基可聚合化合物和包含这些化合物的自由基可聚合化组合物已被披露。一种QBH修饰的自由基可聚合化合物至少具有一个包含至少一个自由基可聚合基团的基团；一个支撑骨架，以及至少一个并且最好至少两个能够与其他分子或分子部分上的类似或互补单元形成四个或更多，通常为四个，氢键的基团。包含这些化合物的自由基可聚合化组合物可用于任何已知的自由基可聚合化组合物的应用中。它们特别适用于形成可用作平版印刷版前体的可成像元素。
• SUBSTITUTED BENZIMIDAZOLE DERIVATIVES
  申请人：Benson Gregory Martin

  公开号：US20090062356A1

  公开（公告）日：2009-03-05

  The invention is concerned with novel substituted benzimidazole derivatives of formula (I) wherein R 1 to R 10 and X are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds bind to FXR and can be used as medicaments.

  这项发明涉及式（I）的新型取代苯并咪唑衍生物，其中R1至R10和X如描述和权利要求中定义的那样，以及其生理上可接受的盐和酯。这些化合物与FXR结合，可用作药物。
• Potent hemithioindigo-based antimitotics photocontrol the microtubule cytoskeleton in cellulo
  作者：Alexander Sailer、Franziska Ermer、Yvonne Kraus、Rebekkah Bingham、Ferdinand H Lutter、Julia Ahlfeld、Oliver Thorn-Seshold

  DOI：10.3762/bjoc.16.14

  日期：——

  Background: Hemithioindigo is a promising molecular photoswitch that has only recently been applied as a photoswitchable pharmacophore for control over bioactivity in cellulo. Uniquely, in contrast to other photoswitches that have been applied to biology, the pseudosymmetric hemithioindigo scaffold has allowed the creation of both dark-active and lit-active photopharmaceuticals for the same binding site by a priori design. However, the potency of previous hemithioindigo photopharmaceuticals has not been optimal for their translation to other biological models.

  Results: Inspired by the structure of tubulin-inhibiting indanones, we created hemithioindigo-based indanone-like tubulin inhibitors (HITubs) and optimised their cellular potency as antimitotic photopharmaceuticals. These HITubs feature reliable and robust visible-light photoswitching and high fatigue resistance. The use of the hemithioindigo scaffold also permitted us to employ a para-hydroxyhemistilbene motif, a structural feature which is denied to most azobenzenes due to the negligibly short lifetimes of their metastable Z-isomers, which proved crucial to enhancing the potency and photoswitchability. The HITubs were ten times more potent than previously reported hemithioindigo photopharmaceutical antimitotics in a series of cell-free and cellular assays, and allowed robust photocontrol over tubulin polymerisation, microtubule (MT) network structure, cell cycle, and cell survival.

  Conclusions: HITubs represent a powerful addition to the growing toolbox of photopharmaceutical reagents for MT cytoskeleton research. Additionally, as the hemithioindigo scaffold allows photoswitchable bioactivity for substituent patterns inaccessible to the majority of current photopharmaceuticals, wider adoption of the hemithioindigo scaffold may significantly expand the scope of cellular and in vivo targets addressable by photopharmacology.

  背景：Hemithioindigo是一种有前途的分子光开关，最近才被应用作为细胞内生物活性控制的可光开关药效基团。与已应用于生物学的其他光开关相比，伪对称的Hemithioindigo骨架独特地通过先验设计允许在同一结合位点上创建暗活性和亮活性的光药物。然而，先前的Hemithioindigo光药物的效力对于它们在其他生物模型中的转化并不理想。 结果：受到抑制微管的吲哚酮结构的启发，我们创建了基于Hemithioindigo的类似吲哚酮的微管抑制剂（HITubs），并优化了它们作为抗有丝分裂光药物的细胞效力。这些HITubs具有可靠和强大的可见光光开关性能和高疲劳抗性。Hemithioindigo骨架的使用还使我们能够采用一个对大多数偶氮苯来说是被拒绝的para-羟基半亚苄基团，这对于增强效力和光开关性至关重要。在一系列无细胞和细胞实验中，HITubs比先前报道的Hemithioindigo光药物抗有丝分裂活性物质更有效，可以可靠地控制微管聚合、微管网络结构、细胞周期和细胞存活。 结论：HITubs是对微管细胞骨架研究不断增长的光药物试剂工具箱的强大补充。此外，由于Hemithioindigo骨架允许对大多数当前光药物无法访问的取代模式进行光开关生物活性，广泛采用Hemithioindigo骨架可能显著扩大细胞和体内靶标的范围，从而扩展光药理学的适用范围。
• Vinylpyrrolidinone cephalosporin derivatives
  申请人：Hoffman-La Roche Inc.

  公开号：US06294668B1

  公开（公告）日：2001-09-25

  The present invention relates to cephalosporin derivatives of the general formula where R1 is halogen, lower alkyl, phenyl, benzyl, styryl, naphthyl or heterocyclyl; the lower alkyl, phenyl, benzyl, styryl, naphthyl and heterocyclyl being optionally substituted by at least one of halogen, hydroxy, optionally substituted lower alkyl, optionally substituted lower alkoxy, optionally substituted phenyl, amino, lower alkylamino, di-lower alkylamino, carboxy, lower alkylcarboxy, carbamoyl or lower alkylcarbamoyl; R4, R5 independently are hydrogen, lower alkyl or phenyl; X is S, O, NH or CH2; n is 0,1 or 2; m is 0 or 1; s is 0 or 1; R2 is hydrogen, hydroxy, —CH2—CONHR6, lower alkyl-Qr, cycloalkyl-Qr, lower alkoxy, lower alkenyl, cycloalkenyl-Qr, lower alkynyl, aralkyl-Qr, aryl-Qr, aryloxy, aralkoxy, a heterocyclic ring or a heterocyclyl-Qr, the lower alkyl, cycloalkyl, lower alkoxy, lower alkenyl, cycloalkenyl, lower alkynyl, aralkyl, aryl, aryloxy, aralkoxy and the heterocyclic ring may be substituted with at least one group selected from carboxy, amino, nitro, cyano, —SO2NHR6, optionally fluoro substituted lower alkyl, lower alkoxy, hydroxy, halogen, —CONR6R7, —CH2CONR6R7, —N(R7)COOR8, R7CO—, R7OCO—, R7COO —, —C(R7R9)CO2R8, —C(R7R9)CONR7R10, wherein R6 is hydrogen, lower alkyl, cycloalkyl or aryl; R7 and R9 are independently hydrogen or lower alkyl; R8 is hydrogen, lower alkyl, lower alkenyl or a carboxylic acid protecting group; and R10 is hydrogen, &ohgr;hydroxy-alkyl, phenyl, naphthyl or heterocyclyl, the phenyl, naphthyl or heterocyclyl being unsubstituted or substituted with at least one of the groups of optionally protected hydroxy, halogen, optionally substituted lower alkyl or &ohgr;-hydroxyalkyl, optionally substituted lower alkoxy and/or cyano, or R7 and R10 form together group of formula Q is —CHR—, —CO— or —SO2—; r is 0 or 1; R is hydrogen or lower alkyl; and R3 is hydroxy, —O−, lower-alkoxy, or —OM and M represents an alkali metal; as well as readily hydrolyzable esters thereof, pharmaceutically acceptable salts of said compounds and hydrates of the compounds of formula I and of their esters and salts, as well as the preparation of such compounds, their use for the treatment of infectious diseases and pharmaceutical preparations containing such compounds.

  本发明涉及头孢菌素类化合物，其通式为R1为卤素、较低烷基、苯基、苄基、苯乙烯基、萘基或杂环基；所述较低烷基、苯基、苄基、苯乙烯基、萘基和杂环基可选择地被至少一种卤素、羟基、可选择地被取代的较低烷基、可选择地被取代的较低烷氧基、可选择地被取代的苯基、氨基、较低烷基氨基、二较低烷基氨基、羧基、较低烷基羧基、氨基甲酰基或较低烷基氨基甲酰基取代；R4、R5独立地为氢、较低烷基或苯基；X为S、O、NH或CH2；n为0、1或2；m为0或1；s为0或1；R2为氢、羟基、—CH2—CONHR6、较低烷基-Qr、环烷基-Qr、较低烷氧基、较低烯基、环烯基-Qr、较低炔基、芳基烷基-Qr、芳基-Qr、芳氧基、芳基烷氧基、杂环环或杂环基-Qr，所述较低烷基、环烷基、较低烷氧基、较低烯基、环烯基、较低炔基、芳基烷基、芳基、芳氧基、芳基烷氧基和杂环环可被至少一种羧基、氨基、硝基、氰基、—SO2NHR6、可选择地氟取代的较低烷基、较低烷氧基、羟基、卤素、—CONR6R7、—CH2CONR6R7、—N(R7)COOR8、R7CO—、R7OCO—、R7COO—、—C(R7R9)CO2R8、—C(R7R9)CONR7R10中的至少一种基团取代；其中R6为氢、较低烷基、环烷基或芳基；R7和R9独立地为氢或较低烷基；R8为氢、较低烷基、较低烯基或羧基保护基；R10为氢、ω-羟基烷基、苯基、萘基或杂环基，所述苯基、萘基或杂环基未取代或被至少一种可选择保护的羟基、卤素、可选择取代的较低烷基或ω-羟基烷基、可选择取代的较低烷氧基和/或氰基所取代，或R7和R10共同形成通式Q为—CHR—、—CO—或—SO2—；r为0或1；R为氢或较低烷基；R3为羟基、—O−、较低烷氧基或—OM，M代表碱金属；以及其可容易水解的酯类、所述化合物的药用盐和通式I化合物及其酯和盐的水合物的制备，以及这些化合物用于治疗传染病和含有这些化合物的药物制剂。