5-羧基噻吩-2-硼酸 | 465515-31-5

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 5-羧基噻吩-2-硼酸
• 中文别名: 2-羧基噻吩-5-硼酸；5-(二羟基硼基)-2-噻吩甲酸；2-羧噻吩-5-硼酸；5-羧基-2-噻吩硼酸
• 英文名称: 2-carboxythiophene-5-boronic acid
• 英文别名: 5-carboxythiophene-2-boronic acid；5-boronothiophene-2-carboxylic acid；5-(dihydroxyboryl)-2-thiophenecarboxylic acid；5-carboxy-2-thiopheneboronic acid；5-(dihydroxyboranyl)thiophene-2-carboxylic acid
• CAS: 465515-31-5
• 化学式: C₅H₅BO₄S
• mdl: MFCD02323211
• 分子量: 171.969
• InChiKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N

物化性质

• 熔点：
  135 °C
• 沸点：
  467.6±55.0 °C(Predicted)
• 密度：
  1.59±0.1 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：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  请保持冷敷。

SDS

Name:	5-(Dihydroxyboryl)-2-thiophenecarboxylic acid 95+% Material Safety Data Sheet
Synonym:
CAS:	465515-31-5

Section 1 - Chemical Product MSDS Name:5-(Dihydroxyboryl)-2-thiophenecarboxylic acid 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
465515-31-5	5-(Dihydroxyboryl)-2-thiophenecarboxyl	95+%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
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:
May cause irritation of the digestive tract. May be harmful if swallowed.
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# 465515-31-5: 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: 129.9 - 132.2 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: C5H5BO4S
Molecular Weight: 171.97

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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:
Carbon monoxide, oxides of sulfur, carbon dioxide, borane, oxides of boron.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 465515-31-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(Dihydroxyboryl)-2-thiophenecarboxylic 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: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 465515-31-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 465515-31-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 465515-31-5 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：

  5-羧基噻吩-2-硼酸 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 caesium carbonate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 9.5h， 生成 5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-thiophene-2-carboxylic acid methylamide
  参考文献：
  名称：

  WO2008/39882

  摘要：

  公开号：
• 作为产物：
  描述：

  5-氰基噻吩-2-硼酸 在 potassium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 6.0h， 以78%的产率得到5-羧基噻吩-2-硼酸
  参考文献：
  名称：

  METHOD FOR THE PRODUCTION OF BORONIC ACIDS CARRYING CYANOALKYL, CARBOXYL AND AMINOCARBONYL GROUPS AND THEIR DERIVATIVES

  摘要：

  一种通过将化合物的公式（III）与Brønsted碱Y（OH）在溶剂或溶剂混合物中转化为氨基羰基硼酸（IV）的制备方法，其中Z代表可选择取代的芳基、杂芳基、烯烃、杂烯烃、烷基亚烯、杂烷基亚烯、烯基亚烯、杂烯基亚烯、炔基亚烯、芳基烷基亚烯、杂芳基烷基亚烯、芳基杂烷基亚烯、杂芳基杂烷基亚烯、烷基杂芳基、杂烷基杂芳基或烷基芳基基团；Y代表价数为0

  公开号：

  US20090286995A1

文献信息

• Certain pyrazoline derivatives with kinase inhibitory activity
  申请人：Adams Ruth S.

  公开号：US20080171754A1

  公开（公告）日：2008-07-17

  The present invention provides certain pyrazoline compounds useful as inhibitors of protein kinases. The invention also provides pharmaceutical compositions and methods of using the compositions in the treatment of various diseases.

  本发明提供了某些吡唑啉化合物，可用作蛋白激酶的抑制剂。该发明还提供了药物组合物和使用这些组合物治疗各种疾病的方法。
• [EN] THIOPHENE AND FURAN COMPOUNDS<br/>[FR] COMPOSES DE THIOPHENE ET DE FURANE
  申请人：LILLY CO ELI

  公开号：WO2005070916A1

  公开（公告）日：2005-08-04

  The present invention relates to thiophene and furan compounds and their pharmaceutically acceptable salts, and further relates to their use in treating schizophrenia, cognitive deficits associated with schizophrenia, Alzheimer's disease, dementia of the Alzheimer's type, mild cognitive impairment, or depression.

  本发明涉及噻吩和呋喃化合物及其药用可接受的盐，以及它们在治疗精神分裂症、与精神分裂症相关的认知缺陷、阿尔茨海默病、阿尔茨海默型痴呆、轻度认知障碍或抑郁症方面的用途。
• [EN] NOVEL COMPOUNDS AND THEIR USE IN THERAPY<br/>[FR] COMPOSÉS INÉDITS ET LEUR UTILISATION THÉRAPEUTIQUE
  申请人：BIOCHROMIX PHARMA AB

  公开号：WO2013009259A1

  公开（公告）日：2013-01-17

  The present invention relates to novel chemical compounds formula (I) (C)n-B-(A)m-B-(C)n (I) wherein m is 0 or 1, and n is independently 0, 1, 2 or 3, A, each B and each C are independently selected from phenylene and five-and six-membered heteroaromatic rings, and for a terminal ring B or C also from bicyclic heteroaromatic fused rings having seven to ten ring members, wherein the bond between at least two of the rings A to C may be replaced by a carbonyl group (-CO-), wherein at least two of the rings A to C are substituted with one or two groups R, and wherein each ring A to C further optionally is substituted with one or two groups R1. The compounds are useful in therapy, especially therapy of a mammal suffering from a disease involving misfolded or aggregated forms of proteins.

  本发明涉及一种新型化合物的化学式（I）（C）n-B-（A）m-B-（C）n（I），其中m为0或1，n独立地为0、1、2或3，A、每个B和每个C独立地选自苯基和五元和六元杂芳环，对于末端环B或C还可以选自具有七至十个环成员的双环杂芳融合环，其中至少两个环A到C之间的键可以被羰基（-CO-）取代，其中至少两个环A到C被一个或两个基团R取代，每个环A到C还可以选择地被一个或两个基团R1取代。这些化合物在治疗中有用，特别是在治疗患有涉及蛋白质错误折叠或聚集形式的疾病的哺乳动物的治疗中。
• [EN] NOVEL THIOPHENE COMPOUNDS AND METHOD FOR IN VIVO IMAGING<br/>[FR] NOUVEAUX COMPOSÉS DE THIOPHÈNE ET PROCÉDÉ POUR IMAGERIE IN VIVO
  申请人：BIOCHROMIX AB

  公开号：WO2013036196A1

  公开（公告）日：2013-03-14

  The present invention relates to novel labelled compounds of formula (I) (C)n-B-(A)m-B-(C)n (I) wherein m is 0 or 1, and n is independently 0, 1, 2 or 3, A, each B and each C are independently selected from phenylene and five- and six-membered heteroaromatic rings, and for a terminal ring B or C also from bicyclic heteroaromatic fused rings having seven to ten ring members, wherein the bond between at least two of the rings A to C may be replaced by a carbonyl group ( -CO- ), wherein at least two of the rings A to C are substituted with one or two groups R, and wherein each ring A to C further optionally is substituted with one or two groups R1, for use in imaging amyloid deposits and aggregated protein in living patients. The invention further relates to imaging methods using labelled or unlabelled compounds of formual I and the use of unlabelled compounds in such methods.

  本发明涉及公式（I）（C）n-B-（A）m-B-（C）n的新型标记化合物，其中m为0或1，n独立地为0、1、2或3，A、每个B和每个C独立地选自苯基和五元和六元杂芳环，对于末端环B或C还可以选自具有七至十个环成员的双环杂芳融合环，其中至少两个环A到C之间的键可以被羰基（-CO-）取代，其中至少两个环A到C被一个或两个基团R取代，每个环A到C还可以选择地被一个或两个基团R1取代，用于在活体患者中成像淀粉样沉积物和聚集蛋白。该发明还涉及使用公式I的标记或未标记化合物的成像方法，以及未标记化合物在这些方法中的使用。
• [EN] 3-OXO-TETRAHYDRO-FURO[3,2-B]PYRROL-4(5H)-YL) DERIVATIVES I<br/>[FR] DÉRIVÉS 3-OXO-TÉTRAHYDRO-FURO [3,2-B] PYRROL -4 (5H)-YL)
  申请人：GRUENENTHAL GMBH

  公开号：WO2015161928A1

  公开（公告）日：2015-10-29

  The invention relates to amidic oxotetrahydro-2H-furo[3.2-b]pyrrol-4(5H)-yl) derivatives as dual CatS/K inhibitors, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及作为双重CatS/K抑制剂的酰胺氧代四氢-2H-呋喃[3.2-b]吡咯-4(5H)-基)衍生物，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。