93-85-6 (2-氨基苯并噻唑-6-甲酸,2-amino-1,3-benzothiazole-6-carboxylic acid)

CAS号:
93-85-6
中文名称:
2-氨基苯并噻唑-6-甲酸
英文名称:
2-amino-1,3-benzothiazole-6-carboxylic acid
分子式:
C8H6N2O2S
分子量:
194.210440158844
相关分类:

2-氨基苯并噻唑-6-甲酸(93-85-6)名称与标识符

名称

中文别名:
2-氨基苯并噻唑-6-甲酸;2-氨基-6-苯并噻唑羧酸;2-氨基苯丙噻唑-6-羧酸;2-氨基苯并噻唑-6-羧酸;
英文别名:
2-Aminobenzo[d]thiazole-6-carboxylic acid;2-Amino-1,3-benzothiazole-6-carboxylic acid;2-Amino-benzothiazole-6-carboxylic acidhydrochloride;2-AMINO-1,3-BENZOTHIAZOLE-6-CARBOXYLIC ACID HYDROCHLORIDE;2-Amino-6-benzothiazolecarboxylic acid;2-AMINO-BENZOTHIAZOLE-6-CARBOXYLIC ACID;2-Aminobenzothiazole-6-carboxylic acid;6-Benzothiazolecarboxylic acid, 2-amino-;ZEAKWWWXCZMODH-UHFFFAOYSA-N;NSC39119;zlchem 188;Oprea1_320657;Oprea1_294753;CBDivE_005564;KSC487A1L;2-Amino-6-carboxybenzothiazole;ZLB0179;E;2-Amino-6-benzothiazolecarboxylic acid (ACI);NSC 39119;NSC-39119;EU-0000300;HMS1675M08;STK199422;SR-01000390791-1;BA-0937;DTXSID4059093;CS-W019497;2-aminobenzo[d]thiazole-6-carboxylicacid;6-benzothiazolecarboxylic acid, 2-amino-;2-amino-1,3-benzothiazole-6-carboxylic acid;;VU0052197-2;BCP26735;AG-205/01887016;NS00039690;DB-346648;AKOS000112076;EINECS 202-283-8;AC-22974;F3267-0001;SR-01000390791;2-amino benzothiazole-6-carboxylic acid;DB-011967;SY017790;SCHEMBL211024;BBL008024;2-aminobenzothiazole-6-carboxylicacid;CHEMBL394974;MFCD00054180;93-85-6;BDBM50371222;ALBB-005234;J-508024;EN300-35251;

标识符

MDL:
MFCD00054180
InChIKey:
ZEAKWWWXCZMODH-UHFFFAOYSA-N
Inchi:
1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
SMILES:
O=C(C1C=C2C(N=C(N)S2)=CC=1)O

2-氨基苯并噻唑-6-甲酸(93-85-6)物化性质

实验特性

  • LogP : 2.15790
  • PSA : 104.45000
  • 沸点 : 466.6°C at 760 mmHg
  • 熔点 : 265 ºC (dec.)
  • 闪点 : 236℃
  • 密度 : 1.604

计算特性

  • 精确分子量 : 194.01500
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 1
  • 同位素质量 : 194.015
  • 重原子数量 : 13
  • 复杂度 : 224
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.8
  • 互变异构体数量 : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 104

2-氨基苯并噻唑-6-甲酸(93-85-6)国际标准相关数据

EINECS:
39119

2-氨基苯并噻唑-6-甲酸(93-85-6)海关数据

海关编码:
2934999090
海关数据:

中国海关编码:

2934999090

概述:

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途

Summary:

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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2-氨基苯并噻唑-6-甲酸(93-85-6)合成路线

合成路线:1 步
反应条件:
参考文献:
A novel system for the synthesis of 2-aminobenzothiazoles using sodium dichloroiodate
Telvekar, Vikas N.; Bachhav, Harshal M.; Bairwa, Vinod Kumar, Synlett, 2012, 23(15), 2219-2222
合成路线:1 步
反应条件:
参考文献:
Preparation of N-(2-amino and 2-hydroxy)phenyl carboxamides as inhibitors of histone deacetylase
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
An efficient one-pot synthesis of 2-aminobenzothiazoles from substituted anilines using benzyltrimethylammonium dichloroiodate and ammonium thiocyanate in DMSO:H2O
Dass, Reuben; Peterson, Matt A., Tetrahedron Letters, 2021, 83,
合成路线:1 步
反应条件:
参考文献:
A study of the synthesis of benzo[d]thiazolone-6-carboxylic acid
Zhu, Hui; Luo, Zi-li; Yang, Ri-fang; Yun, Liu-hong, Jiefangjun Yaoxue Xuebao, 2011, 27(3), 197-198
合成路线:1 步
反应条件:
参考文献:
Salts of 6-carboxy-3-methylbenzothiazolone hydrazone hydrate in colorimetric determination of hydrogen peroxide
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Synthesis, characterization and analgesic activity of some novel substituted 2-amino benzothiazole derivatives
Raju, D. Nooka; Devi, D. V. R. Subhadra; Aghastina, D. Grace; Rao, K. Govinda; Kumar, K. Sathish, World Journal of Pharmacy and Pharmaceutical Sciences, 2015, 4(5), 1815-1821
合成路线:1 步
反应条件:
参考文献:
The exchange adsorption of ions from aqueous solutions by organic zeolites. I. Ion-exchange equilibria
Boyd, G. E.; Schubert, J.; Adamson, A. W., Journal of the American Chemical Society, 1947, 69, 2818-29
合成路线:1 步
反应条件:
参考文献:
Synthesis, characterization and pharmacological studies of biologically active benzothiazole derivatives
Maruthamuthu, D.; Rajam, P. Shameela; Stella, P. Christina Ruby; Ranjith, R., World Journal of Pharmaceutical Research, 2014, 3, 1165-1173
合成路线:1 步
反应条件:
参考文献:
Synthesis and anti-microbial activity of some new 2-Amino substituted benzothiazole derivatives
Malik, Jitender K.; Manvi, F. V.; Nanjwade, B. K.; Singh, Sanjiv, Journal of Pharmacy Research, 2009, 2(9), 1383-1384
合成路线:1 步
反应条件:
参考文献:
Synthesis and screening of some new 2-amino substituted-benzothiazole derivatives for antifungal activity
Malik, Jitender K.; Manvi, F. V.; Nanjwade, B. K.; Singh, Sanjiv, Drug Invention Today, 2009, 1(1), 32-34
合成路线:1 步
反应条件:
参考文献:
Preparation of novel piperazine derivatives as dopamine D3 receptor ligands
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of piperazine derivatives as dopamine d3 receptor ligands
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Phenylimidazole derivatives as new inhibitors of bacterial enoyl-ACP reductase FabK
Kitagawa, Hideo; Ozawa, Tomohiro; Takahata, Sho; Iida, Maiko, Bioorganic & Medicinal Chemistry Letters, 2007, 17(17), 4982-4986
合成路线:1 步
反应条件:
参考文献:
Preparation and Characterization of a Novel Magnetic Nano Catalyst for Synthesis and Antibacterial Activities of Novel Furan-2(5H)-Ones Derivatives
Hao, Feng; Wang, Xia; Mohammadnia, Majid, Polycyclic Aromatic Compounds, 2022, 42(7), 4255-4269
合成路线:1 步
反应条件:
参考文献:
Dye compound and a labeling method thereof
, Korea, , ,
合成路线:1 步
反应条件:
参考文献:
Development highly water-soluble fluorescent dyes with preferred binding activities to biomolecules and spectrophotometric properties
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Design and synthesis of Quinazolinone, Benzothiazole derivatives bearing guanidinopropanoic acid moiety and their Schiff bases as cytotoxic and antimicrobial agents
Venkatesh, Palani; Tiwari, Vijay Shankar, Arabian Journal of Chemistry, 2016, 9,
合成路线:1 步
反应条件:
参考文献:
Chrysin-benzothiazole conjugates as antioxidant and anticancer agents
Mistry, Bhupendra M.; Patel, Rahul V.; Keum, Young-Soo; Kim, Doo Hwan, Bioorganic & Medicinal Chemistry Letters, 2015, 25(23), 5561-5565
合成路线:1 步
反应条件:
参考文献:
Synthesis, characterization and evaluation for antifungal activity of substituted (diaryl)imidazo[2,1-b]benzothiazoles
Malik, Jitender K.; Soni, Himesh; Singhai, A. K., Journal of Pharmacy Research (Gurgaon, 2013, 7(1), 39-46
合成路线:1 步
反应条件:
参考文献:
Synthesis and preliminary in-vitro cytotoxic activity of novel substituted diaryl-imidazo [2,1,b]-benzothiazole derivatives
Malik, Jitender K.; Noolvi, Malleshappa N.; Manvi, Fakkirappa V.; Nanjwade, B. K.; Patel, Harun M.; et al, Letters in Drug Design & Discovery, 2011, 8(8), 717-724

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2-氨基苯并噻唑-6-甲酸(93-85-6)相关文献

2-氨基苯并噻唑-6-甲酸(93-85-6) MSDS

基础信息

  Material Safety Data Sheet

Section 1. Identi?cation of the substance
  2-Aminobenzothiazole-6-carboxylic acid
    Product Name:
    Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    Wear protective gloves/protective clothing/eye protection/face protection
    P280:
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P304+P340:        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing    
    P405:        Store locked up    

Section 3. Composition/information on ingredients.
    2-Aminobenzothiazole-6-carboxylic acid
    Ingredient name:
    CAS number:        93-85-6    

Section 4. First aid measures
    Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    Skin contact:
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
    Ingestion:

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed    
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels, refrigerated.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Not speci?ed
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C8H6N2O2S    
    Molecular weight:        194.2    

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A