908355-83-9 (7-溴苯并[D]噻唑-2-硫醇,7-Bromo-2-mercaptobenzothiazole)

快速询单

结构式：

7-溴苯并[D]噻唑-2-硫醇MOL文件

CAS号：

908355-83-9

中文名称：

7-溴苯并[D]噻唑-2-硫醇

英文名称：

7-Bromo-2-mercaptobenzothiazole

分子式：

C₇H₄BrNS₂

分子量：

246.147357940674

7-溴苯并[D]噻唑-2-硫醇(908355-83-9)名称与标识符

名称

中文别名：

7-溴-2-疏基苯并噻唑;7-溴苯并[D]噻唑-2-硫醇;

英文别名：

7-bromobenzo[d]thiazole-2-thiol;2(3H)-Benzothiazolethione,7-bromo-;7-Bromo-2-mercaptobenzothiazole;7-bromo-3H-1,3-benzothiazole-2-thione;7-Bromo-2(3H)-benzothiazolethione (ACI);BS-24781;7-Bromo-2(3H)-benzothiazolethione;908355-83-9;AKOS015835875;DB-078822;7-bromobenzo[d]thiazole-2(3h)-thione;CHEMBL4854219;YMKOWNRHWXMBKS-UHFFFAOYSA-N;C13594;EN300-156818;Z1269230329;MFCD11109469;BDBM50570924;7-Bromo-benzothiazole-2-thiol;7-bromo-1,3-benzothiazole-2(3H)-thione;7-Bromobenzo-[d]thiazole-2-thiol;SCHEMBL657345;J-519156;DTXSID00474404;7-BROMO-1,3-BENZOTHIAZOLE-2-THIOL;

标识符

MDL：

MFCD11109469

InChIKey：

YMKOWNRHWXMBKS-UHFFFAOYSA-N

Inchi：

1S/C7H4BrNS2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)

SMILES：

S=C1NC2C(=C(C=CC=2)Br)S1

7-溴苯并[D]噻唑-2-硫醇(908355-83-9)物化性质

实验特性

LogP : 3.34750
PSA : 79.93000

计算特性

精确分子量 : 244.89700
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 244.89685g/mol
重原子数量 : 11
复杂度 : 185
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） : 3
拓扑分子极性表面积 : 69.4Å²

7-溴苯并[D]噻唑-2-硫醇(908355-83-9)海关数据

海关编码：

2934200090

海关数据：

中国海关编码：

2934200090

概述：

2934200090. 其他含一个苯并噻唑环系的化合物. 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：

2934200090. other compounds containing in the structure a benzothiazole ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

7-溴苯并[D]噻唑-2-硫醇(908355-83-9)推荐厂家更多厂家(12)

公司名称	手机号/电话	联系人	QQ	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
北京百灵威科技有限公司	18210857532	翟先生	3650742139	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
上海阿拉丁生化科技股份有限公司	13167063860 13167063860	阿拉丁	3004013043	询单

7-溴苯并[D]噻唑-2-硫醇(908355-83-9)合成路线

合成路线：1 步

58534-95-5

140-89-6

_100%

908355-83-9

反应条件：

1.1 Solvents: Dimethylformamide ; 3 h, 120 °C; 120 °C → rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 5, rt

参考文献：

Small molecules enhance functional O-mannosylation of Alpha-dystroglycan

Lv, Fengping; Li, Zhi-fang; Hu, Wenhao; Wu, Xiaohua, Bioorganic & Medicinal Chemistry, 2015, 23(24), 7661-7670

合成路线：1 步

58534-95-5

140-89-6

_95%

908355-83-9

反应条件：

1.1 Solvents: Dimethylformamide ; 4 h, 120 °C; 120 °C → rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1, rt

参考文献：

Discovery of selective fragment-sized immunoproteasome inhibitors

Kollar, Levente; Gobec, Martina; Szilagyi, Bence; Proj, Matic; Knez, Damijan; et al, European Journal of Medicinal Chemistry, 2021, 219,

合成路线：1 步

608-22-0

140-89-6

_91%

908355-83-9

反应条件：

1.1 Reagents: 3,4-Dibromobenzenamine Solvents: Dimethylformamide ; 4 h, rt → 160 °C

参考文献：

7'-Substituted Benzothiazolothio- and Pyridinothiazolothio-Purines as Potent Heat Shock Protein 90 Inhibitors

Zhang, Lin; Fan, Junhua; Vu, Khang; Hong, Kevin; Le Brazidec, Jean-Yves; et al, Journal of Medicinal Chemistry, 2006, 49(17), 5352-5362

7-溴苯并[D]噻唑-2-硫醇(908355-83-9) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 7-Bromo-2-mercaptobenzothiazole
Synonyms: 7-Bromobenzo[d]thiazole-2-thiol

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 7-Bromo-2-mercaptobenzothiazole
CAS number: 908355-83-9

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    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.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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.
    Store in closed vessels.
    Storage:

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
    Appearance:        Not speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C7H4BrNS2
    Molecular weight:        246.1

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, hydrogen bromide, 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