4-环丙甲氧基苯硼酸 | 411229-67-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-环丙甲氧基苯硼酸
• 中文别名: 4-(环丙基甲氧基)苯硼酸
• 英文名称: [4-(cyclopropylmethoxy)phenyl]boronic acid
• 英文别名: 4-(Cyclopropylmethoxy)phenylboronic acid
• CAS: 411229-67-9
• 化学式: C₁₀H₁₃BO₃
• mdl: MFCD04039017
• 分子量: 192.022
• InChiKey: AYJVDOMUBHORKK-UHFFFAOYSA-N

物化性质

• 沸点：
  363.2±44.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Cyclopropylmethoxy)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: 4-(Cyclopropylmethoxy)phenylboronic acid
CAS number: 411229-67-9

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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: C10H13BO3
Molecular weight: 192.0

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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.

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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：

  4-环丙甲氧基苯硼酸 在 盐酸 、 四(三苯基膦)钯 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 水 、 sodium carbonate 、 1-羟基苯并三唑 、 甲基磺酰氯 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 甲苯 、 N,N-dimethyl-d₆-formamide 为溶剂， 反应 17.0h， 生成 N-{4-chloro-3-[4-(4-cyclopropylmethoxyphenyl)-6-hydroxy-1,3,5-triazin-2-yl]benzyl}-3,3,3-trifluoro-2-methyl-2-trifluoromethylpropionamide
  参考文献：
  名称：

  TRIAZINE COMPOUNDS AND PHARMACEUTICAL USE THEREOF

  摘要：

  提供一种具有mPGES-1抑制活性的化合物，可用于预防或治疗疼痛、风湿病、骨关节炎、发热、阿尔茨海默病、多发性硬化症、动脉硬化、青光眼、眼压增高、缺血性视网膜疾病、全身性硬皮病和包括结肠癌在内的癌症。该化合物由式[I]表示，或其药用可接受的盐：其中每个符号如规范中定义。

  公开号：

  US20150266834A1
• 作为产物：
  描述：

  C₁₂H₁₇BO₃ 在 盐酸 、 水 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.5h， 生成 4-环丙甲氧基苯硼酸
  参考文献：
  名称：

  [EN] PHENYL OR HETEROARYL AMINO ALKANE DERIVATIVES AS IP RECEPTOR ANTAGONIST
  [FR] DERIVES DE PHENYL- OU HETEROARYLAMINO-ALCANES COMME ANTAGONISTES DU RECEPTEUR IP

  摘要：

  本发明涉及一种苯基或杂环烷基氨基烷衍生物，其作为药物制剂的活性成分是有用的。本发明的苯基或杂环烷基氨基烷具有IP受体拮抗活性，并可用于预防和治疗与IP受体拮抗活性相关的疾病。这些疾病包括泌尿系统疾病或障碍，如：膀胱出口梗阻、膀胱过度活跃、尿失禁、膀胱逼尿肌过度反射、膀胱逼尿肌不稳定、膀胱容量减少、排尿频率增加、急迫性尿失禁、压力性尿失禁、膀胱高反应性、良性前列腺增生（BPH）、前列腺炎、尿频、夜尿频、尿急、盆腔过敏、尿道炎、盆腔疼痛综合征、前列腺疼痛综合征、膀胱炎或特发性膀胱过敏。本发明的化合物还可用于治疗疼痛，包括但不限于炎症性疼痛、神经病性疼痛、急性疼痛、慢性疼痛、牙痛、经前疼痛、内脏疼痛、头痛等；低血压；血友病和出血；以及炎症，因为这些疾病也可以通过IP受体拮抗剂治疗而得到缓解。

  公开号：

  WO2004043926A1

文献信息

• Substituted indoles, pharmaceutical compounds containing such indoles and their use as PPAR-gamma binding agents
  申请人：——

  公开号：US20030087902A1

  公开（公告）日：2003-05-08

  Disclosed are substituted indoles, pharmaceutical compositions containing such indoles, and their use in treating or preventing PPAR-&ggr; mediated diseases or conditions, such as osteopenia, osteoporosis, cancer, diabetes and atherosclerosis.

  揭示了替代吲哚类化合物，含有这类吲哚类化合物的药物组合物，以及它们在治疗或预防PPAR-γ介导的疾病或症状中的用途，如骨质疏松症、骨质疏松症、癌症、糖尿病和动脉粥样硬化。
• 一种化合物及其制备方法和应用
  申请人：南京谷睿生物科技有限公司

  公开号：CN112110944B

  公开（公告）日：2022-02-11

  本发明提供了一种化合物或其互变异构体、内消旋体、外消旋体、对映异构体、非对映异构体、或其混合物形式、或其可药用盐及其制备方法和应用，本发明提供的具有式(I)结构的化合物通过选择特定的主链结构以及其相应的取代基，使得得到的化合物能够作为精氨酸酶抑制剂，且活性较高，在多种疾病中具有潜在的治疗前景。
• [EN] PYRIDAZINE COMPOUNDS FOR INHIBITING Nav1.8<br/>[FR] COMPOSÉS PYRIDAZINEG POUR INHIBER NAV1.8
  申请人：LIEBER INST INC

  公开号：WO2020014243A1

  公开（公告）日：2020-01-16

  Pyridazine compounds for inhibiting NaV1.8 and methods for treating a condition, disease, or disorder associated with an increased NaV1.8 activity or expression are disclosed.

  本发明揭示了用于抑制NaV1.8的吡啶并化合物以及用于治疗与增加NaV1.8活性或表达相关的病况、疾病或障碍的方法。
• Phenyl or heteroaryl amino alkane derivatives as ip receptor antagonist
  申请人：Murata Toshiki

  公开号：US20060089371A1

  公开（公告）日：2006-04-27

  The present invention relates to phenyl or heteroaryl amino alkane derivatives of formula (I) in which the groups Q 1 -Q 4 , Ar, and R 1 -R 7 are as defined in the specification and claims. These materials are useful as active ingredients of pharmaceutical preparations. The phenyl or heteroaryl amino alkanes of the present invention have IP receptor antagonistic activity, and can be used for the prophylaxis and treatment of diseases associated with IP receptor antagonistic activity. Such diseases include urological diseases or disorders as follows: bladder outlet obstruction, overactive bladder, urinary incontinence, detrusor hyper-reflexia, detrusor instability, reduced bladder capacity, frequency of micturition, urge incontinence, stress incontinence, bladder hyperreactivity, benighn prostatic hypertrophy (BPH), prostatitis, urinary frequency, nocturia, urinary urgency, pelvic hypersensitivity, urethritis, pelvic pain syndrome, prostatodynia, cystitis, or idiophatic bladder hypersensitivity. The compounds of the present invention are also useful for treatment of pain including, but not limited to inflammatory pain, neuropathic pain, acute pain, chronic pain, dental pain, premenstrual pain, visceral pain, headaches, and the like; hypotension; hemophilia and hemorrhage; and inflammation, since these diseases also are alleviated by treatment with an IP receptor antagonist. The application claims the compounds, pharmaceutical compositions containing them, and methods of treatment using them.

  本发明涉及式(I)的苯基或杂环芳基氨基烷衍生物，其中Q1-Q4，Ar和R1-R7基团如规范和权利要求所定义。这些材料可用作制药制剂的活性成分。本发明的苯基或杂环芳基氨基烷具有IP受体拮抗活性，可用于预防和治疗与IP受体拮抗活性相关的疾病。这些疾病包括以下泌尿系统疾病或障碍：膀胱出口梗阻、过度活动膀胱、尿失禁、膀胱平滑肌反射亢进、膀胱平滑肌不稳定、膀胱容量减少、排尿频率、急迫性尿失禁、压力性尿失禁、膀胱高反应性、良性前列腺增生症(BPH)、前列腺炎、尿频、夜尿、尿急、盆腔过敏、尿道炎、盆腔疼痛综合征、前列腺痛、膀胱炎或特发性膀胱过敏。本发明化合物还可用于治疗疼痛，包括但不限于炎症性疼痛、神经性疼痛、急性疼痛、慢性疼痛、牙痛、经前痛、内脏疼痛、头痛等；低血压；血友病和出血；以及炎症，因为这些疾病也可以通过使用IP受体拮抗剂进行治疗而得到缓解。本申请要求这些化合物、含有它们的制药组合物以及使用它们的治疗方法。
• Substituted indoles, pharmaceutical compounds containing such indoles and their use as PPAR-&ggr; binding agents
  申请人：SmithKline Beecham Corporation

  公开号：US06787651B2

  公开（公告）日：2004-09-07

  Disclosed are substituted indoles, pharmaceutical compositions containing such indoles, and their use in treating or preventing PPAR-&ggr; mediated diseases or conditions, such as osteopenia, osteoporosis, cancer, diabetes and atherosclerosis.

  本发明涉及取代吲哚、含有此类吲哚的制药组合物以及它们在治疗或预防PPAR-&ggr;介导的疾病或病况方面的用途，例如骨质疏松症、骨质疏松症、癌症、糖尿病和动脉粥样硬化。