4-氨基-5-氯-2,1,3-苯并噻二唑 | 30536-19-7

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 中文名称: 4-氨基-5-氯-2,1,3-苯并噻二唑
• 中文别名: 4-氨基-5-氯苯并噻二唑
• 英文名称: 4-amino-5-chloro-2,1,3-benzothiadiazole
• 英文别名: 5-chloro-2,1,3-benzothiadiazol-4-amine
• CAS: 30536-19-7
• 化学式: C₆H₄ClN₃S
• mdl: MFCD00465908
• 分子量: 185.637
• InChiKey: MURNIACGGUSMAP-UHFFFAOYSA-N

物化性质

• 熔点：
  89 °C
• 沸点：
  316.4±22.0 °C(Predicted)
• 密度：
  1.632±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：
  如果按照规格使用和储存，不会发生分解，并且未有已知危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• WGK Germany：
  3
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  请将贮藏器保持密封状态，并存放在阴凉、干燥的地方。同时，确保工作环境具有良好的通风或排气设施。

SDS

4-Amino-5-chloro-2,1,3-benzothiadiazole Revision number: 6
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 4-Amino-5-chloro-2,1,3-benzothiadiazole

Revision number: 6

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Skin corrosion/irritation Category 2
Category 2A
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Hazard statements Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Wash hands thoroughly after handling.
[Prevention]
Wear protective gloves/eye protection/face protection.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
[Response]
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 4-Amino-5-chloro-2,1,3-benzothiadiazole
Percent: >97.0%(T)
CAS Number: 30536-19-7
Synonyms: 4-Amino-5-chloropiazthiole
C6H4ClN3S
Chemical Formula:

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
4-Amino-5-chloro-2,1,3-benzothiadiazole

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Section 4. FIRST AID MEASURES
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Crystal- Powder
Form:
Colour: Slightly pale yellow - Reddish yellow
No data available
Odour:
4-Amino-5-chloro-2,1,3-benzothiadiazole

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
pH: No data available
Melting point/freezing point:89°C
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: No data available
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides, Hydrogen
products: chloride

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed
4-Amino-5-chloro-2,1,3-benzothiadiazole

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氨基-5-氯-2,1,3-苯并噻二唑 在 盐酸 、 水 、 sodium hydroxide 、 三氯氧磷 作用下， 以 甲醇 、 水 、 丙酮 为溶剂， 反应 23.0h， 生成 盐酸替扎尼定
  参考文献：
  名称：

  咪唑啉间二氮杂环戊烯衍生物的制备方法

  摘要：

  本发明公开了一种咪唑啉间二氮杂环戊烯衍生物的制备方法，具体涉及盐酸替扎尼定的制备方法，包括以下步骤：A、取化合物II和化合物III，在有机溶剂中，脱水剂存在下反应，然后经碱化，过滤，即得化合物IV；B、以步骤A所得化合物IV为原料，经水解，制备得到式V所示替扎尼定；C、以步骤B所得替扎尼定为原料制备得到式I所示盐酸替扎尼定。本发明方法同时具有较高的产率和纯度，并且操作简便、生产效率高、环保、安全，适用于工业化大生产，具有广阔的市场应用前景。

  公开号：

  CN110563715A
• 作为产物：
  描述：

  5-氯-4-硝基-2,1,3-苯并噻二唑 以86的产率得到4-氨基-5-氯-2,1,3-苯并噻二唑
  参考文献：
  名称：

  制备盐酸替扎尼定的绿色新工艺

  摘要：

  本发明涉及一种医药原料药盐酸替扎尼定的制备新工艺。该工艺以4-氯-2-硝基苯胺为原料，经过催化加氢还原、环合、硝化、催化加氢还原、缩合、成盐六步得到盐酸替扎尼定。该工艺不仅后处理简单、易操作，且极大地降低了对环境的污染和对设备的腐蚀，降低了生产成本，更加适合工业化生产。

  公开号：

  CN102140095A

文献信息

• Polymerizable compound, polymerizable composition, polymer, and optically anisotropic material
  申请人：ZEON CORPORATION

  公开号：US09512251B2

  公开（公告）日：2016-12-06

  The present invention relates to: a polymerizable compound (I), wherein Y1 to Y6 are a chemical single bond, —O—C(═O)—, —C(═O)—O— or the like, G1 and G2 are a divalent aliphatic group, Z1 and Z2 are an alkenyl group, Ax is a fused ring group represented by a formula (II), wherein X is —NR3—, an oxygen atom, a sulfur atom or the like, R3 is a hydrogen atom or an alkyl group having 1 to 6 carbon atoms, and D is a substituted or unsubstituted ring having 1 to 20 carbon atoms that includes at least one nitrogen atom, Ay is a hydrogen atom, an alkyl group, A1 is a trivalent aromatic group or the like, A2 and A3 are a divalent aromatic group having 6 to 30 carbon atoms or the like, and Q1 is a hydrogen atom, or an alkyl group having 1 to 6 carbon atoms.

  本发明涉及：一种可聚合化合物（I），其中Y1至Y6是化学单键、—O—C(═O)—、—C(═O)—O—或类似结构，G1和G2是二价脂肪族基团，Z1和Z2是烯丙基团，Ax是由公式（II）表示的融合环组，其中X是—NR3—，一个氧原子，一个硫原子或类似结构，R3是氢原子或具有1至6个碳原子的烷基团，D是包含至少一个氮原子的有1至20个碳原子的取代或未取代环，Ay是氢原子、烷基团，A1是三价芳香族基团或类似结构，A2和A3是具有6至30个碳原子的二价芳香族基团或类似结构，Q1是氢原子，或具有1至6个碳原子的烷基团。
• COVALENT INHIBITORS OF KRAS G12C
  申请人：Araxes Pharma LLC

  公开号：US20140288045A1

  公开（公告）日：2014-09-25

  Irreversible inhibitors of G12C mutant K-Ras protein are provided. Also disclosed are methods to modulate the activity of G12C mutant K-Ras protein and methods of treatment of disorders mediated by G12C mutant K-Ras protein.

  G12C突变K-Ras蛋白的不可逆抑制剂已提供。还公开了调节G12C突变K-Ras蛋白活性的方法以及通过G12C突变K-Ras蛋白介导的疾病治疗方法。
• 一种新型中枢性骨骼肌松弛药的制备方法
  申请人：四川科瑞德制药股份有限公司

  公开号：CN107759582B

  公开（公告）日：2021-10-01

  本发明公开了一种新型中枢性骨骼肌松弛药的制备方法，具体是盐酸替扎尼定的制备方法，包括以下步骤：(1)以有机酸A、化合物S1和化合物S2为原料，在有机溶剂X中反应，除去溶剂，得到替扎尼定有机酸盐S3粗品；(2)取步骤(1)得到的粗品，加入有机酸A和有机溶剂Y，50～120℃下溶解；(3)降温50～75℃，保温析晶2～10h后，再次降温10～30℃，保温继续析晶3～10h，得替扎尼定有机酸盐S3；(4)以步骤(3)得到的替扎尼定有机酸盐S3为原料制备得到盐酸替扎尼定。本发明方法同时具有较高的产率和纯度，并且操作简便、生产效率高、环保、安全，适用于工业化大生产，具有广阔的市场应用前景。
• 一种中枢性α2肾上腺素受体激动剂的制备方 法
  申请人：四川科瑞德制药股份有限公司

  公开号：CN107778307B

  公开（公告）日：2021-05-28

  一种中枢性α2肾上腺素受体激动剂的制备方法。本发明公开了一种盐酸替扎尼定的制备方法，包括以下步骤：(1)以有机酸A、化合物S1和化合物S2为原料，在有机溶剂中反应，析出固体，得到替扎尼定有机酸盐S3；(2)以步骤(1)得到的替扎尼定有机酸盐S3为原料制备得到盐酸替扎尼定；其中，所述有机酸A为甲酸、二氯乙酸、羟基乙酸、马来酸、富马酸、酒石酸、己酸或苯甲酸；R1为氢、甲基、乙酰基、丙酰基、苯甲酰基、叔丁基甲羰基或COOR2，R2为甲基、乙基、烯丙基、苄基、叔丁基或苯基。本发明方法同时具有较高的产率和纯度，并且操作简便、生产效率高、环保、安全，适用于工业化大生产，具有广阔的市场应用前景。
• METHOD FOR THE PREPARATION OF TIZANIDINE HYDROCHLORIDE
  申请人：Hradil Pavel

  公开号：US20110263863A1

  公开（公告）日：2011-10-27

  The invention deals with a preparation method of salts of 5-chloro-4-(2-imidazolin-2-yl-amino)-2,1,3-benzothiadiazole (tizanidine) of formula I, especially tizanidine hydrochloride, comprising preparation of a salt of tizanidine of formula I and a carboxylic acid as an intermediate, from which, after acidification with hydrogen chloride, tizanidine hydrochloride is obtained in a high yield and purity.

  这项发明涉及一种制备5-氯-4-(2-咪唑啉-2-基氨基)-2,1,3-苯并噻二唑（替扎尼定）盐的方法，特别是替扎尼定盐酸盐的制备，包括制备替扎尼定的盐和羧酸作为中间体，经过与氯化氢酸化后，高产率和纯度地得到替扎尼定盐酸盐。

表征谱图