苯并噻唑-2-甲酸 | 3622-04-6

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 苯并噻唑-2-甲酸
• 中文别名: 1,3-苯并噻唑-2-甲酸
• 英文名称: 2-carboxybenzothiazole
• 英文别名: benzo[d]thiazole-2-carboxylic acid；benzothiazole-2-carboxylic acid；Benzothiazol-2-carbonsaeure；benzothiazol-2-carboxylic acid；1,3-benzothiazole-2-carboxylic acid；benzo[d]thiazole‐2‐carboxylic acid
• CAS: 3622-04-6
• 化学式: C₈H₅NO₂S
• mdl: MFCD02682025
• 分子量: 179.199
• InChiKey: UUVDQMYRPUHXPB-UHFFFAOYSA-N

物化性质

• 熔点：
  106 °C (decomp)
• 沸点：
  378.5±25.0 °C(Predicted)
• 密度：
  1.508±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R22,R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Name:	1 3-Benzothiazole-2-carboxylic acid 90+% Material Safety Data Sheet
Synonym:	None Known
CAS:	3622-04-6

Section 1 - Chemical Product MSDS Name:1 3-Benzothiazole-2-carboxylic acid 90+% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3622-04-6	1,3-Benzothiazole-2-carboxylic acid	90+%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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# 3622-04-6: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 148 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: C8H5NO2S
Molecular Weight: 179.2

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
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# 3622-04-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzothiazole-2-carboxylic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 3622-04-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3622-04-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3622-04-6 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：

  苯并噻唑-2-甲酸 在 五氯化磷 作用下， 生成 甲基1,3-苯并噻唑-2-羧酸酯
  参考文献：
  名称：

  Fridman, Zhurnal Obshchei Khimii, 1950, vol. 20, p. 1191,1195; engl. Ausg. S. 1235, 1239

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基苯并噻唑 在 5,10,15,20-tetrakis(4-methoxylphenyl)porphyrinate iron(II) 、 氧气 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 120.0 ℃ 、1.6 MPa 条件下， 反应 8.0h， 以23.17%的产率得到苯并噻唑-2-甲酸
  参考文献：
  名称：

  一种苯并噻唑-2-羧酸的制备方法

  摘要：

  一种苯并噻唑‑2‑羧酸的制备方法，属于苯并噻唑‑2‑羧酸技术领域。该方法是以2‑甲基苯并噻唑为原料，水、乙醇为溶剂，两者含量分别为0～80％，20％～100％，选用10～200ppm具有式(Ⅰ)或式(Ⅱ)结构的单核金属卟啉为催化剂，以浓度为0.5～2mol/L氢氧化钠为助剂，0.5～2.0MPa的氧气、30％过氧化氢为氧化剂，于40～140℃下反应2～12小时，得到苯并噻唑‑2‑羧酸。本方法采用金属卟啉作为催化剂，用量小，无污染；乙醇或乙醇与水混合体系的碱溶液作溶剂，绿色、无毒、环保；氧气、过氧化氢为氧化剂，大大降低了高锰酸钾以及浓硫酸对反应设备的腐蚀，提高了实验操作的安全性和环保性。

  公开号：

  CN104860901B

文献信息

• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC MUTAGENIC AND FIBROTIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES MUTAGÈNES ET FIBROTIQUES
  申请人：ARDELYX INC

  公开号：WO2019055808A1

  公开（公告）日：2019-03-21

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): wherein L1, A, X1, X2, Y1, Y2, Y3, Y4, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR发挥作用的其他疾病，其化学式为（I）：其中L1、A、X1、X2、Y1、Y2、Y3、Y4、R1、R2和R3如本文所述。
• Synthesis and characterization of novel benzothiazole amide derivatives and screening as possible antimitotic and antimicrobial agents
  作者：Mahesh Bhat、S. L. Belagali、N. K. Hemanth Kumar、S. Mahadeva Kumar

  DOI：10.1007/s11164-016-2627-3

  日期：2017.1

  that of standard drug (14.4 %), while the remaining compounds showed lower mitotic index values; hence, these compounds inhibit the regular cell division process and are the most promising antimitotic agents. Based on the structural activity relationship, the maximum percentage inhibition was observed for compounds containing electron-withdrawing group, revealing enhanced antimitotic activity, while compounds

  摘要合成了 一系列新的苯并噻唑酰胺衍生物（ 9a - l ），并通过傅里叶变换红外光谱（FT-IR），质谱，1 H和13 C核磁共振（NMR）光谱进行了表征。通过 葱属 测定法确定新合成的化合物的抗有丝分裂活性 ，由此计算出有丝分裂指数值。分别是 9克 （14.0％）和9 升 （14.5％）的有丝分裂指数值与标准药物（14.4％）最相近，而其余化合物的有丝分裂指数值较低；因此，这些化合物抑制正常的细胞分裂过程，是最有希望的抗有丝分裂剂。基于结构活性关系，含有吸电子基团的化合物观察到最大抑制百分数，显示出增强的抗有丝分裂活性，而带有电子给体的化合物如呋喃（ 9g ）和甲基（ 9l ）与标准品相当。还对新合成的化合物进行了抗菌活性筛选，其中一些具有显着活性。 图形概要
• Quinuclidine-substituted hetero-bicyclic aromatic compounds for the treatment of disease
  申请人：——

  公开号：US20030073707A1

  公开（公告）日：2003-04-17

  The invention provides compounds of Formula I: 1 wherein W 0 is a bicyclic moiety and is 2 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful to treat diseases or conditions in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： 其中W0是一个双环基团，是 这些化合物可以是药物盐或组合物的形式，可以是纯对映体形式或混合物，对治疗已知涉及α7的疾病或症状有用。
• 伊曲茶碱类衍生物及其制备方法和应用
  申请人：山东新华制药股份有限公司

  公开号：CN112209930B

  公开（公告）日：2023-05-16

  本发明提供了伊曲茶碱衍生物及其制备方法和应用，包含所述化合物的药理活性，为了满足多种剂型的要求，同时为了寻找药理活性相当或更优的候选化合物，以伊曲茶碱为先导化合物，在保持伊曲茶碱药效基团杂环中心不变的前提下，对其进行结构修饰，并对所得到的化合物进行药理活性筛选，以期获得药理活性更优、毒副作用更小的候选药物；本发明还涉及提供一种新型选择性腺苷A2A受体拮抗药的新化合物的生物活性研究方法。
• [EN] SUBSTITUTED TRICYCLIC AMIDES, ANALOGUES THEREOF, AND METHODS USING SAME<br/>[FR] AMIDES TRICYCLIQUES SUBSTITUÉS, ANALOGUES DE CEUX-CI ET PROCÉDÉS LES METTANT EN OEUVRE
  申请人：ARBUTUS BIOPHARMA CORP

  公开号：WO2021229302A1

  公开（公告）日：2021-11-18

  The present disclosure includes substituted tricyclic amides, or analogues thereof of formula (I) (I), wherein X, Y, ring A, R1, R5, R6 and R7 are as defined herein, and compositions comprising compounds of formula (I) that can be used to treat or prevent hepatitis B virus (HBV) and/or hepatitis D virus (HDV) infections in a patient.

  本公开涵盖了替代三环酰胺，或其类似物的化合物，其化学式为(I)，其中X、Y、环A、R1、R5、R6和R7如本文所定义，并包括化合物(I)的组合物，可用于治疗或预防患者体内的乙型肝炎病毒（HBV）和/或丙型肝炎病毒（HDV）感染。

表征谱图