苯并[C][1,2,5]噻二唑-4-基甲醇 | 16406-00-1

• 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: 苯并[C][1,2,5]噻二唑-4-基甲醇
• 英文名称: 4-hydroxymethyl-2,1,3-benzothiadiazole
• 英文别名: 2,1,3-benzothiadiazol-4-ylmethanol；benzo[1,2,5]thiadiazol-4-yl-methanol；4-Hydroxymethyl-benz-<2,1,3>-thiadiazol；4-(Hydroxymethyl)-benzo-2,1,3-thiadiazole；Benzo[c][1,2,5]thiadiazol-4-ylmethanol
• CAS: 16406-00-1
• 化学式: C₇H₆N₂OS
• mdl: MFCD02682036
• 分子量: 166.203
• InChiKey: LASMSURVAZPERF-UHFFFAOYSA-N

物化性质

• 熔点：
  66-67 °C
• 沸点：
  313.5±17.0 °C(Predicted)
• 密度：
  1.466±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  74.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2934999090

SDS

Name:	2 1 3-Benzothiadiazol-4-ylmethanol 97% Material Safety Data Sheet
Synonym:
CAS:	16406-00-1

Section 1 - Chemical Product MSDS Name:2 1 3-Benzothiadiazol-4-ylmethanol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16406-00-1	2,1,3-Benzothiadiazol-4-ylmethanol	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16406-00-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 112.6 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: C7H6N2OS
Molecular Weight: 166.2

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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.
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# 16406-00-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzothiadiazol-4-ylmethanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 16406-00-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16406-00-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16406-00-1 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[C][1,2,5]噻二唑-4-基甲醇 在 manganese(IV) oxide 、 对甲苯磺酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 2-<4-(2,1,3-benzothiadiazolo)>-morpholino-acetonitrile
  参考文献：
  名称：

  Synthesis of a new type of ‘bent’ heterocyclic benzimidazolo-pyridazinones

  摘要：

  The synthesis of some new heterocyclic benzimidazolo-pyridazinones starting from 2,1,3-benzothiadiazole-4-carboxaldehyde 2 is described. Biological evaluation of all new compounds proved them to be inhibitors of phosphodiesterase III with no marked positive inotropic effects.

  DOI：

  10.1016/0223-5234(93)90006-z
• 作为产物：
  描述：

  2,3-二氨基甲苯 在 吡啶 、 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 potassium carbonate 、 过氧化苯甲酰 作用下， 以 1,4-二氧六环 、 氯仿 、 水 为溶剂， 反应 52.0h， 生成 苯并[C][1,2,5]噻二唑-4-基甲醇
  参考文献：
  名称：

  [EN] NOVEL POTASSIUM CHANNEL INHIBITORS
  [FR] NOUVEAUX INHIBITEURS DU CANAL POTASSIQUE

  摘要：

  本发明涉及一种一般式(I)的化合物。公式I的化合物对于哺乳动物的心脏疾病、紊乱或状况的治疗是有用的。

  公开号：

  WO2022200162A1

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES USEFUL AS POTASSIUM CHANNEL INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE UTILES COMME INHIBITEURS DE CANAL POTASSIQUE
  申请人：ACESION PHARMA APS

  公开号：WO2019038315A1

  公开（公告）日：2019-02-28

  The present invention relates to compounds of the general formula (I). The compounds of formula I are potassium channel inhibitors useful for treatment of a cardiac disease, disorder or condition in a mammal.

  本发明涉及具有通用公式(I)的化合物。公式I的化合物是钾通道抑制剂，用于治疗哺乳动物的心脏疾病、失调或状况。
• Cyclic bis-benzimidazole ligands and metal complexes thereof
  申请人：The Ohio State University

  公开号：US06376664B1

  公开（公告）日：2002-04-23

  Cyclic bis benzimidazole ligands of the following formula are formed by contacting a (2-aminophenyl)-benzimidazole-4-carboxaldehyde ethylene acetal or a (2-nitrophenyl)-benzimidazole-4-benzaldehyde with an acid optionally in the presence of a metal or a metal salt. wherein R1 and R2 may be the same or different and are selected from H, an alkyl having 1 to 10 carbon atoms, a benzyl group, a substituted 2-ethylphenyl group, a carbonyl group, a phenyl substituent, a tosyl group, and an alkylsulfonate group; R3 and R4 may be the same or different and are selected from H, methyl, and ethyl; and R5, R6, R7, R8, R9, R10, R11, R12, R13, R14, R15, R16, R17, and R18 may be the same or different and are selected from H, alkyl having 1 to 10 carbon atoms, fluoride, chloride, bromide, iodide, nitro, amino, a carboxylate, an ester, and a phenyl group.

  以下公式所示的环状双苯并咪唑配体是通过将(2-氨基苯基)-苯并咪唑-4-甲醛乙二醇缩醛或(2-硝基苯基)-苯并咪唑-4-苯甲醛与酸接触，可选地在金属或金属盐的存在下形成。 其中 R1和R2可以相同也可以不同，选择自H、具有1至10个碳原子的烷基、苄基、取代的2-乙基苯基、羰基、苯基取代基、对甲苯磺酰基和烷基磺酸基； R3和R4可以相同也可以不同，选择自H、甲基和乙基；以及 R5、R6、R7、R8、R9、R10、R11、R12、R13、R14、R15、R16、R17和R18可以相同也可以不同，选择自H、具有1至10个碳原子的烷基、氟化物、氯化物、溴化物、碘化物、硝基、氨基、羧酸根、酯和苯基。
• [EN] SUBSTITUTED BENZIMIDAZOLES AS POTASSIUM CHANNEL INHIBITORS<br/>[FR] BENZIMIDAZOLES SUBSTITUÉS UTILES EN TANT QU'INHIBITEURS DU CANAL POTASSIUM
  申请人：ACESION PHARMA APS

  公开号：WO2019034603A1

  公开（公告）日：2019-02-21

  The present invention relates to a compound of the general formula (I). The compounds of formula I are useful for treatment of a cardiac disease, disorder or condition in a mammal.

  本发明涉及一种通式（I）的化合物。通式I的化合物对于治疗哺乳动物的心脏疾病、紊乱或状况是有用的。
• [EN] NOVEL POTASSIUM CHANNEL INHIBITORS<br/>[FR] NOUVEAUX INHIBITEURS DU CANAL POTASSIQUE
  申请人：ACECION PHARMA APS

  公开号：WO2022200162A1

  公开（公告）日：2022-09-29

  The present invention relates to a compound of the general formula (I). The compounds of formula I are useful for treatment of a cardiac disease, disorder or condition in a mammal.

  本发明涉及一种一般式(I)的化合物。公式I的化合物对于哺乳动物的心脏疾病、紊乱或状况的治疗是有用的。
• Potassium channel inhibitors
  申请人：ACESION PHARMA ApS

  公开号：US11168074B2

  公开（公告）日：2021-11-09

  A compound of the general formula (I). The compounds of formula I are useful for treatment of a cardiac disease, disorder or condition in a mammal.

  通式 (I) 的化合物。式 I 的化合物可用于治疗哺乳动物的心脏疾病、失调或状况。