4-氯甲基-2-甲基噻唑盐酸盐 | 77470-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-氯甲基-2-甲基噻唑盐酸盐
• 中文别名: 4-氯甲基-2-甲基噻唑氯化氢；4-氯甲基-2-甲基-1,3-噻唑盐酸盐；4-氯甲基-2-甲基噻唑盐酸
• 英文名称: 4-chloromethyl-2-methylthiazole hydrochloride
• 英文别名: 4-(chloromethyl)-2-methyl-1,3-thiazole hydrochloride；4-(chloromethyl)-2-methylthiazole monohydrochloride；4-(chloromethyl)-2-methyl-1,3-thiazol-3-ium;chloride
• CAS: 77470-53-2
• 化学式: C₅H₆ClNS*ClH
• mdl: MFCD00067725
• 分子量: 184.089
• InChiKey: YGKDISJLDVGNOR-UHFFFAOYSA-N

物化性质

• 熔点：
  161-163 °C
• 溶解度：
  可溶于二甲基亚砜、甲醇
• 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)：
  1.42
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  41.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 危险类别码：
  R34
• 危险品运输编号：
  3261
• 安全说明：
  S26,S36/37/39,S45
• 储存条件：
  存于阴凉干燥处

SDS

Name:	4-(Chloromethyl)-2-methyl-1 3 -thiazole hydrochloride tech Material Safety Data Sheet
Synonym:
CAS:	77470-53-2

Section 1 - Chemical Product MSDS Name:4-(Chloromethyl)-2-methyl-1 3 -thiazole hydrochloride tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
77470-53-2	4-(Chloromethyl)-2-methyl-1,3-thiazole		unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 77470-53-2: Personal Protective Equipment Eyes: Not available.
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: off-white - grey
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 167 - 170 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H7Cl2NS
Molecular Weight: 184

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 77470-53-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Chloromethyl)-2-methyl-1,3-thiazole hydrochloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 77470-53-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77470-53-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77470-53-2 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：

  4-氯甲基-2-甲基噻唑盐酸盐 在 硫酸 、 硝酸 作用下， 反应 24.0h， 以78%的产率得到2-methyl-4-chloromethyl-5-nitrothiazole
  参考文献：
  名称：

  Synthesis and Promising in Vitro Antiproliferative Activity of Sulfones of a 5-Nitrothiazole Series

  摘要：

  描述了一种在水中通过微波辐射合成新型磺酰类衍生物的方法。这种环保的过程通过将多种取代的磺酸盐（可商业获得或通过还原相应的磺酰氯获得）与4-氯甲基-2-甲基-5-硝基-1,3-噻唑反应，得到了预期的产物，并且产量良好。为了评估这些化合物的抗增殖作用，还对几个磺酰类衍生物进行了在与磺酰基相邻的Cα位点上进行的二氯化实验。对不同癌细胞系的评估显示，二氢化磺酰类对HepG2人细胞系表现出良好的选择性体外抗增殖活性，建议进一步研究它们在肝癌治疗中的抗癌潜力。

  DOI：

  10.3390/molecules18010097
• 作为产物：
  描述：

  4-氯甲基-2-甲基-4,5-二氢-噻唑-4-醇 在 氯化亚砜 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 0.5h， 以93%的产率得到4-氯甲基-2-甲基噻唑盐酸盐
  参考文献：
  名称：

  WO2007/3965

  摘要：

  公开号：
• 作为试剂：
  描述：

  硫代乙酰胺 、 1,3-二氯丙酮 在 乙醚 、 4-氯甲基-2-甲基噻唑盐酸盐 、 alcohol 作用下， 以 alcohol 为溶剂， 反应 2.0h， 生成 4-氯甲基-2-甲基噻唑盐酸盐
  参考文献：
  名称：

  Imidazolylethoxymethyl derivatives of thiazole

  摘要：

  提供了新的噻唑酮基乙氧甲基衍生物，其具有以下通式：##STR1##其中R.sup.1为氢、低烷基、低烷氧基-低烷基、苯氧基-低烷基、苯基-低烷基或取代或未取代的苯基；R.sup.2为氢或卤素；R.sup.3和R.sup.4相同或不同，为氢、低烷基、低烷氧基或卤素。上述化合物及其盐可用作抗真菌和抗菌剂。

  公开号：

  US04307105A1

文献信息

• Antithrombotic agents
  申请人：Eli Lilly And Company

  公开号：US06350774B1

  公开（公告）日：2002-02-26

  This application relates to novel compounds of formula (I) (and their pharmaceutically acceptable salts), as defined herein, processes and intermediates for their preparation, pharmaceutical formulations comprising the novel compounds of formula (I), and the use of the compounds of formula (I) as thrombin inhibitors.

  这项申请涉及到式(I)的新化合物（及其药用可接受的盐），如本文所定义，用于它们的制备的工艺和中间体，包括式(I)的新化合物的药物配方，以及将式(I)的化合物用作凝血酶抑制剂。
• Substituted thiazolyl and substituted pyridinyl derivatives
  申请人：Janssen Pharmaceutica N.V.

  公开号：US05360807A1

  公开（公告）日：1994-11-01

  Substituted thiazolyl and substituted pyridinyl derivatives of formula ##STR1## the pharmaceutically acceptable acid addition salts and the stereochemically isomeric forms thereof, wherein --A.sup.1 .dbd.A.sup.2 --A.sup.3 .dbd.A.sup.4 -- is a bivalent radical having the formula --CH.dbd.CH--CH.dbd.CH-- (a-1), --N.dbd.CH--CH.dbd.CH-- (a-2), --CH.dbd.N--CH.dbd.CH-- (a-3), --CH.dbd.CH--N.dbd.CH-- (a-4), --CH.dbd.CH--CH.dbd.N-- (a-5), --N.dbd.CH--N.dbd.CH-- (a-6) or --CH.dbd.N--CH.dbd.N-- (a-7); B represents NR.sup.1, CH.sub.2, O, S, SO or SO.sub.2 wherein R.sup.1 is hydrogen or C.sub.1-4 -alkyl; R is a radical of formula; ##STR2## wherein D is C.sub.1-4 alkanediyl; R.sup.2 is C.sub.1-6 alkyl; n is 0, 1 or 2; L is hydrogen; C.sub.1-12 alkyl; C.sub.3-6 cycloalkyl; C.sub.3-6 alkenyl optionally substituted with aryl; C.sub.1-6 alkylcarbonyl; C.sub.1-6 alkyloxycarbonyl; arylcarbonyl; arylC.sub.1-6 alkyloxycarbonyl; or a radical of formula --Alk--R.sup.3 (c- 1); --Alk--Y--R.sup.4 (c-2); --Alk--Z.sup.1 --C(.dbd.X)--Z.sup.2 --R.sup.5 (c-3); or --CH.sub.2 --CHOH--CH.sub.2 --O--R.sup.6 (c-4); have antiallergic properties. Compositions containing the same and methods of treating warm-blooded animals suffering from allergic diseases.

  公式##STR1##中的取代噻唑基和取代吡啶基衍生物，其药学上可接受的酸盐和立体化学异构体形式，其中--A.sup.1 .dbd.A.sup.2 --A.sup.3 .dbd.A.sup.4 --是具有--CH.dbd.CH--CH.dbd.CH--（a-1），--N.dbd.CH--CH.dbd.CH--（a-2），--CH.dbd.N--CH.dbd.CH--（a-3），--CH.dbd.CH--N.dbd.CH--（a-4），--CH.dbd.CH--CH.dbd.N--（a-5），--N.dbd.CH--N.dbd.CH--（a-6）或--CH.dbd.N--CH.dbd.N--（a-7）的分子式的二价基团；B代表NR.sup.1，CH.sub.2，O，S，SO或SO.sub.2，其中R.sup.1是氢或C.sub.1-4-烷基；R是具有分子式的基团；##STR2##其中D是C.sub.1-4烷二基；R.sup.2是C.sub.1-6烷基；n为0、1或2；L为氢；C.sub.1-12烷基；C.sub.3-6环烷基；C.sub.3-6烯基，可选择地取代芳基；C.sub.1-6烷基羰基；C.sub.1-6烷氧羰基；芳基羰基；芳基C.sub.1-6烷氧羰基；或具有分子式的基团--Alk--R.sup.3（c-1）；--Alk--Y--R.sup.4（c-2）；--Alk--Z.sup.1--C(.dbd.X)--Z.sup.2--R.sup.5（c-3）；或--CH.sub.2--CHOH--CH.sub.2--O--R.sup.6（c-4）；具有抗过敏性能。含有这些物质的组合物以及治疗患有过敏性疾病的温血动物的方法。
• Substituted heterocyclic siprodecane compound active as an antagonist of neurokinin 1 receptor
  申请人：——

  公开号：US20020006932A1

  公开（公告）日：2002-01-17

  The invention relates to compounds of the formula 1 wherein R 1 is hydrogen, lower alkyl, lower alkenyl, phenyl or the following groups —(CH 2 ) m -non aromatic heterocyclyl, which is optionally substituted by lower alkyl, or is —(CH 2 ) m -heteroaryl, which is optionally substituted by one or two substituents selected from the group consisting of lower alkyl, lower alkoxy, halogen, CF 3 , benzyl or cyano, or is —(CH 2 ) m —C(O)—NRR′, —(CH 2 ) m —C(O)-lower alkyl, —(CH 2 ) m —C(O)—O-lower alkyl, —(CH 2 ) m —O-lower alkyl, —(CH 2 ) m —CH[C(O)—O-lower alkyl] 2 , —(CH 2 ) m CH(OH)—CH 2 —O-phenyl, —(CH 2 ) m —CH(CF 3 )OH, —(CH 2 ) m —OH, —(CH 2 ) m —CN, —(CH 2 ) m —NRR′, —(CH 2 ) m -cycloalkyl or —(CH 2 ) m —CHF 2 ; R 2 is hydrogen, lower alkyl, halogen or lower alkoxy; R 3 is lower alkyl, lower alkoxy, halogen or CF 3 ; R,R′ are the same or different and are hydrogen or lower alkyl; X is >N—, >C═ or >CH—; X 1 /X 2 are independently from each other hydrogen, hydroxy or lower alkoxy or may be together an oxo group; Y 1 /Y 2 are independently from each other hydrogen, lower alkyl, —CH 2 ) m -phenyl or may be together an oxo group; Z is a bond, —CH 2 — or —C(O)—; m is 0, 1,2, 3 or 4; n is 2 or 3; n′ 0, 1 or 2; and pharmaceutically acceptable acid addition salts thereof. The described compounds have a good affinity to the NK1 receptor.

  该发明涉及以下式的化合物： 其中 R 1 为氢、低烷基、低烯基、苯基或以下基团之一 —(CH 2 ) m -非芳杂环烷基，该基团可选择地被低烷基取代，或为 —(CH 2 ) m -杂芳基，该基团可选择地被从以下基团中选择的一个或两个取代基取代，所述基团包括低烷基、低烷氧基、卤素、CF 3 、苄基或氰基，或为 —(CH 2 ) m —C(O)—NRR′、—(CH 2 ) m —C(O)-低烷基、—(CH 2 ) m —C(O)—O-低烷基、—(CH 2 ) m —O-低烷基、—(CH 2 ) m —CH[C(O)—O-低烷基] 2 、—(CH 2 ) m CH(OH)—CH 2 —O-苯基、—(CH 2 ) m —CH(CF 3 )OH、—(CH 2 ) m —OH、—(CH 2 ) m —CN、—(CH 2 ) m —NRR′、—(CH 2 ) m -环烷基或—(CH 2 ) m —CHF 2 ； R 2 为氢、低烷基、卤素或低烷氧基； R 3 为低烷基、低烷氧基、卤素或CF 3 ； R、R′相同或不同，为氢或低烷基； X为>N—、>C═或>CH—； X 1 /X 2 独立地为氢、羟基或低烷氧基，或者可以一起是一个氧基团； Y 1 /Y 2 独立地为氢、低烷基、—CH 2 ) m -苯基，或者可以一起是一个氧基团； Z为键、—CH 2 —或—C(O)—； m为0、1、2、3或4； n为2或3； n′为0、1或2； 以及其药学上可接受的酸盐。所述化合物对NK1受体具有良好的亲和力。
• Quinoline derivatives inhibiting the effect of growth factors such as VEGF
  申请人：Zeneca Limited

  公开号：US06809097B1

  公开（公告）日：2004-10-26

  Compounds of the formula (I): wherein: R2 represents hydroxy, halogeno, C1-3alkyl, C1-3alkoxy, C1-3alkanoyloxy, trifluoromethyl, cyano, amino or nitro; n is an integer from 0 to 5; Z represents —O—, —NH—, —S— or —CH2—; G1 represents phenyl or a 5-10 membered heteroaromatic cyclic or bicyclic group; Y1, Y2, Y3 and Y4 each independently represents carbon or nitrogen; R1 represents fluoro or hydrogen; m is an integer from 1 to 3; R3 represents hydrogen, hydroxy, halogeno, cyano, nitro, trifluoromethyl, C1-3alkyl, —NR4R5 (wherein R4 and R5, can each be hydrogen or C1-3alkyl), or a group R6—X1— wherein X1 represents —CH2— or a heteroatom linker group and R6 is an alkyl, alkenyl or alkynyl chain optionally substituted by for example hydroxy, amino, nitro, alkyl, cycloalkyl, alkoxyalkyl, or an optionally substituted group selected from pyridone, phenyl and a heterocyclic ring, which alkyl, alkenyl or alkynyl chain may have a heteroatom linker group, or R6 is an optionally substituted group selected from pyridone, phenyl and a heterocyclic ring and salts thereof, in the manufacture of a medicament for use in the production of an antiangiogenic and/or vascular permeability reducing effect in warm-blooded animals such as humans, processes for the preparation of such derivatives, pharmaceutical compositions containing a compound of formula I or a pharmaceutically acceptable salt thereof as active ingredient and compounds of formula I. The compounds of formula I and the pharmaceutically acceptable salts thereof inhibit the effects of VEGF, a property of value in the treatment of a number of disease states including cancer and rheumatoid arthritis.

  公式(I)的化合物： 其中：R2代表羟基，卤素，C1-3烷基，C1-3烷氧基，C1-3烷酰氧基，三氟甲基，氰基，氨基或硝基；n是0到5之间的整数；Z代表—O—，—NH—，—S—或—CH2—；G1代表苯基或一个5-10员的杂芳环状或双环状基团；Y1、Y2、Y3和Y4各自独立代表碳或氮；R1代表氟或氢；m是1到3之间的整数；R3代表氢，羟基，卤素，氰基，硝基，三氟甲基，C1-3烷基，—NR4R5（其中R4和R5各自可以是氢或C1-3烷基），或一个R6—X1—基团，其中X1代表—CH2—或一个杂原子连接基团，R6是一个烷基、烯基或炔基链，该链可选地被例如羟基、氨基、硝基、烷基、环烷基、烷氧基烷基或一个可选地被取代的吡啶酮、苯基和杂环环取代，该烷基、烯基或炔基链可能含有一个杂原子连接基团，或者R6是一个可选地被取代的吡啶酮、苯基和杂环环，以及它们的盐，用于制造一种药物，用于在温血动物如人类中产生抗血管生成和/或降低血管通透性的效果，制备这类衍生物的过程，包含公式I的化合物或其药物可接受的盐作为活性成分的药物组合物，以及公式I的化合物。公式I的化合物及其药物可接受的盐抑制VEGF的效果，这一特性在治疗包括癌症和类风湿性关节炎在内的多种疾病状态中具有价值。
• Anti-infective agents
  申请人：——

  公开号：US20040087577A1

  公开（公告）日：2004-05-06

  Compounds having the formula 1 are hepatitis C (HCV) polymerase inhibitors. Also disclosed are a composition and method for inhibiting hepatitis C (HCV) polymerase, processes for making the compounds, and synthetic intermediates employed in the processes.

  具有公式1的化合物是丙型肝炎（HCV）聚合酶抑制剂。还公开了一种用于抑制丙型肝炎（HCV）聚合酶的组成和方法，用于制造这些化合物的过程，以及在这些过程中使用的合成中间体。