3-(3-羧基丙酰氨)苯硼酸 | 31754-00-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(3-羧基丙酰氨)苯硼酸
• 英文名称: N-(3-dihydroxyborylphenyl)succinamic acid
• 英文别名: 3-(3-Carboxypropionylamino)-phenylborsaeure；3-(3-Carboxypropionylamino)phenylboronic acid；4-(3-boronoanilino)-4-oxobutanoic acid
• CAS: 31754-00-4
• 化学式: C₁₀H₁₂BNO₅
• mdl: MFCD01683353
• 分子量: 237.02
• InChiKey: SVHXAKJLLKGJGC-UHFFFAOYSA-N

物化性质

• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.76
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  107
• 氢给体数：
  4
• 氢受体数：
  5

安全信息

• 海关编码：
  2931900090
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P264,P270,P301+P312+P330,P501
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(3-Carboxypropionylamino)phenylboronic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(3-Carboxypropionylamino)phenylboronic acid
CAS number: 31754-00-4

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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
flushing of the eyes by separating the eyelids with fingers. 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.

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Section 5. Fire fighting measures
In the event of a fire 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.

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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.

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

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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.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H12BNO5
Molecular weight: 237.0

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

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(3-羧基丙酰氨)苯硼酸 在 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.17h， 生成 2,5-dioxopyrrolidinyl 3-[N-(3-(1,3,2-dioxaboran-2-yl)phenyl)carbamoyl]propanoate
  参考文献：
  名称：

  苯硼酸官能化的棒状病毒的刺激响应手性液晶相及其与生物学上重要的二醇的相互作用。

  摘要：

  具有化学修饰的苯基硼酸部分的棒状M13病毒形成pH响应的手性向列液晶（LC）相。与生物学上重要的二醇结合会导致LC相的微观结构与二醇的分子结构密切相关，并且可以通过视觉提示方便地辨别。

  DOI：

  10.1039/c4cc04639k
• 作为产物：
  描述：

  丁二酸酐 、 3-氨基苯硼酸 在 吡啶 作用下， 反应 12.5h， 以3.6 g的产率得到3-(3-羧基丙酰氨)苯硼酸
  参考文献：
  名称：

  苯硼酸官能化的棒状病毒的刺激响应手性液晶相及其与生物学上重要的二醇的相互作用。

  摘要：

  具有化学修饰的苯基硼酸部分的棒状M13病毒形成pH响应的手性向列液晶（LC）相。与生物学上重要的二醇结合会导致LC相的微观结构与二醇的分子结构密切相关，并且可以通过视觉提示方便地辨别。

  DOI：

  10.1039/c4cc04639k

文献信息

• Phenylboronic acid complexes for bioconjugate preparation
  申请人：Prolinx, Inc.

  公开号：US05594111A1

  公开（公告）日：1997-01-14

  The present invention relates to a novel class of phenylboronic acid bioconjugate complexes derived from aminosalicylic acid, and the method of making and using such bioconjugate complexes. The bioconjugate complexes are in the form of the following general formulas; ##STR1## wherein group X is selected from the group consisting of O, NH, N-alkyl, NC.sub.6 H.sub.5, N-aryl, NCH.sub.2 -aryl, NCH.sub.2 CH.sub.2 OH, NCOCH.sub.2 CH.sub.2 OH, NOH, NO-alkyl and NOCH.sub.2 -aryl, wherein alkyl denotes a hydrocarbon moiety of from 1 to 4 carbons in length and which may be linear or branched, wherein aryl is selected from the group consisting of an aromatic ring, a substituted aromatic ring and a fused aromatic ring, wherein group Y is selected from the group consisting of O, S, NH, N-alkyl, N-aryl and NCH.sub.2 -aryl, wherein groups Z and Z* comprise a spacer selected from an alkyl and a polyethyleneglycol chain, of from 1 to 16 carbon equivalents in length, wherein the chain may contain intermediate amide and disulfide bonds, and and wherein groups BAS and BAS* are bioactive species.

  本发明涉及一类新型的对氨基水杨酸衍生的邻苯硼酸生物共轭复合物，以及制造和使用此类生物共轭复合物的方法。生物共轭复合物具有以下通式：其中X基团选自由O、NH、N-烷基、NC6H5、N-芳基、NCH2-芳基、NCH2CH2OH、NCOCH2CH2OH、NOH、NO-烷基和NOCH2-芳基组成的组，其中烷基表示碳原子数为1至4的烃基团，可以是直链或支链，其中芳基选自芳环、取代芳环和融合芳环的组，其中Y基团选自由O、S、NH、N-烷基、N-芳基和NCH2-芳基组成的组，其中Z基团和Z*基团包括由烷基和聚乙二醇链组成的间隔基，链长为1至16碳当量，其中链可含有中间酰胺和二硫键，其中BAS基团和BAS*基团为生物活性物种。
• Phenylboronic acid complexes derived from aminosalicylic acid for
  申请人：Prolinx, Inc.

  公开号：US05623055A1

  公开（公告）日：1997-04-22

  The present invention relates to a novel class of bioconjugates derived from phenylboronic acid complexes, and the method of making and using such bioconjugate complexes. The complexes are in the form of the following general formulas. ##STR1## wherein group Q is selected from either O, S, NH, N-alkyl and N-aryl, wherein alkyl denotes a hydrocarbon moiety, wherein aryl is selected from either an aromatic ring, a substituted aromatic ring and fused aromatic rings, wherein group R is preferably selected from either O, NH, CH.sub.2, alkyl and aryl, wherein alkyl and aryl are as were previously defined, wherein group X is selected from either H, CH.sub.3 and C.sub.6 H.sub.5, wherein group Y is selected from either O, NH, CH.sub.2, alkyl and aryl, wherein alkyl and aryl are as were previously defined, wherein groups Z and Z* comprises spacers selected from either alkyl and polyethyleneglycol chains, of from 1 to 16 carbon equivalents in length, wherein the chain may contain intermediate amide and disulfide bonds, and wherein groups Z and Z* are preferably selected from, but not limited to, either (CH.sub.2).sub.n, wherein n=1 to 5, and (CH.sub.2 CH.sub.2 O).sub.n', wherein n'=2 to 4, and wherein groups BAS and BAS* are bioactive species.

  本发明涉及一种新型的由苯硼酸配合物衍生的生物共轭物类，以及制备和使用这些生物共轭物配合物的方法。这些配合物的一般公式如下：##STR1## 其中，基团Q从O、S、NH、N-烷基和N-芳基中选择，其中烷基表示一个碳氢基团，芳基从芳香环、取代芳香环和融合芳香环中选择，基团R优选地从O、NH、CH.sub.2、烷基和芳基中选择，其中烷基和芳基如前所定义，基团X从H、CH.sub.3和C.sub.6 H.sub.5中选择，基团Y从O、NH、CH.sub.2、烷基和芳基中选择，其中烷基和芳基如前所定义，基团Z和Z*包括从1到16个碳等价物长度的烷基和聚乙二醇链中选择的间隔物，其中链可能包含中间的酰胺和二硫键，基团Z和Z*优选地从(CH.sub.2).sub.n（其中n=1到5）和(CH.sub.2 CH.sub.2 O).sub.n'（其中n'=2到4）中选择，基团BAS和BAS*是生物活性物种，但不限于此。
• Stimuli responsive chiral liquid crystal phases of phenylboronic acid functionalized rodlike viruses and their interaction with biologically important diols
  作者：Jun Cao、Shuaiyu Liu、Jie Xiong、Yingjun Chen、Zhenkun Zhang

  DOI：10.1039/c4cc04639k

  日期：——

  The rodlike M13 viruses with chemically decorated phenylboronic acid moieties form pH responsive chiral nematic liquid crystal (LC) phases. Binding with biologically important diols results in LC phases with microstructures that closely correlate with the molecular structure of the diols and can be conveniently discerned by visual cues.

  具有化学修饰的苯基硼酸部分的棒状M13病毒形成pH响应的手性向列液晶（LC）相。与生物学上重要的二醇结合会导致LC相的微观结构与二醇的分子结构密切相关，并且可以通过视觉提示方便地辨别。