2-溴-1-异丙氧基-4-硝基苯 | 191602-42-3

• 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: 2-溴-1-异丙氧基-4-硝基苯
• 英文名称: 2-bromo-1-isopropoxy-4-nitrobenzene
• 英文别名: 2-bromo-4-nitro-1-propan-2-yloxybenzene
• CAS: 191602-42-3
• 化学式: C₉H₁₀BrNO₃
• 分子量: 260.087
• InChiKey: SDYLUPCVAIKGTR-UHFFFAOYSA-N

物化性质

• 沸点：
  324.4±22.0 °C(Predicted)
• 密度：
  1.487±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-1-isopropoxy-4-nitrobenzene
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-1-isopropoxy-4-nitrobenzene
CAS number: 191602-42-3

---

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.

---

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.

---

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 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:

---

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 specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H10BrNO3
Molecular weight: 260.1

---

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, hydrogen bromide.

---

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

反应信息

• 作为反应物：
  描述：

  2-溴-1-异丙氧基-4-硝基苯 在 盐酸 、 tin 、 四(三苯基膦)钯 作用下， 以 甲苯 为溶剂， 反应 65.5h， 生成 4-isopropoxy-3-vinylaniline
  参考文献：
  名称：

  活化吡啶标记的钌络合物作为闭环易位的有效催化剂

  摘要：

  新型吡啶标记的钌催化剂已经合成，可以在多种介质中进行烯烃复分解，包括有机和水性溶剂以及室温离子液体（RTIL）。在各种二取代或三取代和/或含氧的二烯的闭环复分解（RCM）中获得了高活性。但是，仅观察到合理水平的回收再加上低至中等的残留钌含量（25–173 ppm），清楚地表明了将高活性和可回收性联系在一起的困难。

  DOI：

  10.1016/j.jorganchem.2006.07.042
• 作为产物：
  描述：

  3-溴-4-氟硝基苯 、 异丙醇 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以51%的产率得到2-溴-1-异丙氧基-4-硝基苯
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUNDS AS BET INHIBITORS
  [FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS COMME INHIBITEURS DE BET

  摘要：

  提供新颖的溴结构域和超末端域（BET）抑制剂，以及使用这些新颖BET抑制剂治疗疾病和状况的治疗方法。

  公开号：

  WO2020092638A1

文献信息

• Substituted benzazoles and methods of their use as inhibitors of Raf kinase
  申请人：——

  公开号：US20040122237A1

  公开（公告）日：2004-06-24

  New substituted benz-azole compounds, compositions and methods of inhibition of Raf kinase activity in a human or animal subject are provided. The new compounds compositions may be used either alone or in combination with at least one additional agent for the treatment of a Raf kinase mediated disorder, such as cancer.

  提供了新的替代苯唑化合物、组合物和抑制人类或动物主体中Raf激酶活性的方法。这些新化合物组合物可以单独使用，也可以与至少一种额外药物结合，用于治疗由Raf激酶介导的疾病，如癌症。
• [EN] BETA-SUBSTITUTED BETA-AMINO ACIDS AND ANALOGS AS CHEMOTHERAPEUTIC AGENTS AND USES THEREOF<br/>[FR] ACIDES BÊTA-AMINÉS SUBSTITUÉS EN BÊTA ET ANALOGUES À UTILISER EN TANT QU'AGENTS DE CHIMIOTHÉRAPIE ET LEURS UTILISATIONS
  申请人：QUADRIGA BIOSCIENCES INC

  公开号：WO2017024009A1

  公开（公告）日：2017-02-09

  β-Substituted β-amino acids, β-substituted β-amino acid derivatives, and β-substituted β-amino acid analogs and (bio)isosteres and their use as chemotherapeutic agents are disclosed. The β-substituted β-amino acid derivatives and β-substituted β-amino acid analogs and (bio)isosteres are selective LAT1/4F2hc substrates and exhibit rapid uptake and retention in tumors expressing the LAT1/4F2hc transporter. Methods of synthesizing the β-substituted β-amino acid derivatives and β-substituted β-amino acid analogs and methods of using the compounds for treating cancer are also disclosed. The β-substituted β-amino acid derivatives and β-substituted β-amino acid analogs exhibit selective uptake in tumor cells expressing the LAT1/4F2hc transporter and accumulate in cancerous cells when administered to a subject in vivo. The β-substituted β-amino acid derivatives and β-substituted β-amino acid analogs and (bio)isosteres exhibit cytotoxicity toward several tumor types.

  β-取代β-氨基酸，β-取代β-氨基酸衍生物，β-取代β-氨基酸类似物和（生物）同位素以及它们作为化疗药物的用途被披露。β-取代β-氨基酸衍生物和β-取代β-氨基酸类似物和（生物）同位素是选择性LAT1/4F2hc底物，并在表达LAT1/4F2hc转运蛋白的肿瘤中表现出快速摄取和保留。还披露了合成β-取代β-氨基酸衍生物和β-取代β-氨基酸类似物的方法以及使用这些化合物治疗癌症的方法。β-取代β-氨基酸衍生物和β-取代β-氨基酸类似物在表达LAT1/4F2hc转运蛋白的肿瘤细胞中表现出选择性摄取，并在体内给予受试者后在癌细胞中积累。β-取代β-氨基酸衍生物和β-取代β-氨基酸类似物和（生物）同位素对几种肿瘤类型表现出细胞毒性。
• Synthesis and Antiprotozoal Activity of Dicationic <i>m</i>-Terphenyl and 1,3-Dipyridylbenzene Derivatives
  作者：Donald A. Patrick、Mohamed A. Ismail、Reem K. Arafa、Tanja Wenzler、Xiaohua Zhu、Trupti Pandharkar、Susan Kilgore Jones、Karl A. Werbovetz、Reto Brun、David W. Boykin、Richard R. Tidwell

  DOI：10.1021/jm400508e

  日期：2013.7.11

  Bis-pyridylimidamide derivative 31 was 25 times more potent than benznidazole against T. cruzi and slightly more potent than amphotericin B against L. amazonensis. Terphenyldiamidine 1 and dipyridylbenzene analogues 23 and 25 each cured 4/4 mice infected with T. b. rhodesiense STIB900 with four daily 5 mg/kg intraperitoneal doses, as well as with single doses of ≤10 mg/kg. Derivatives 5 and 28 (prodrugs

  4,4“-Diamidino-米-三联苯（1制备并在体外测定对抗T）和36类似物rypanosoma布氏罗得西亚，克氏锥虫，疟原虫和利什曼原虫亚马孙。23种化合物对T. b具有很高的活性。罗得西亚或恶性疟原虫。最值得注意的是脒1，10，和11与IC 50 4nM的反对的布氏锥虫 罗得香和二甲基四氢嘧啶类似物4和9（IC 50）对恶性疟原虫的值≤3 nM 。双吡啶基酰亚胺酰胺衍生物31对T的效力是苯并咪唑的25倍。克鲁氏菌对亚马逊乳酸杆菌的杀伤力比两性霉素B强。三联苯二胺1和二吡啶基苯类似物23和25分别治愈了感染T.b的4/4小鼠。罗得西亚STIB900具有四个每日5mg / kg的腹膜内剂量，以及与单次剂量的≤10毫克/公斤。衍生物5和28（前药1和25）每只治愈3/4只小鼠，每天四次口服25 mg / kg口服剂量。
• Spiro-piperidine derivatives and their use as tachykinin antagonists
  申请人：Merck Sharp & Dohme Ltd.

  公开号：US06060469A1

  公开（公告）日：2000-05-09

  The present invention relates to compounds of formula (I), ##STR1## wherein R.sup.1 represents halogen, hydroxy, C.sub.1-6 alkyl group optionally substituted by one or three fluorine atoms, C.sub.1-6 alkoxy group optionally substituted by one to three fluorine atoms, or C.sub.1-6 alkylthio optionally substituted by one to three fluorine atoms; R.sup.2 represents hydrogen, halogen, C.sub.1-6 alkyl or C.sub.1-6 alkoxy; or when R.sup.2 is adjacent to R.sup.1, they may be joined together such that there is formed a 5- or 6-membered saturated or unsaturated ring containing one or two oxygen atoms; R.sup.3 represents an optionally substituted 5- or 6-membered aromatic heterocyclic group containing 1, 2, 3 or 4 heteroatoms, selected from nitrogen, oxygen and sulphur; m is 0-3 and n is 0-3, with the proviso that the sum total of m+n is 2 or 3; p is zero or 1; q is 1 or 2; and when m is 1 and n is 1 or 2, the broken line represents an optional double bond; R.sup.4, R.sup.5, R.sup.6, R.sup.9 and R.sup.10 are a variety of substituents defined in the specification; or a pharmaceutically acceptable salt thereof. The compounds are of particular use in the treatment or prevention of pain, inflammation, emesis and postherpetic neuralgia.

  本发明涉及式(I)的化合物，其中R.sup.1代表卤素，羟基，C.sub.1-6烷基（可选择性地被1或3个氟原子取代），C.sub.1-6烷氧基（可选择性地被1至3个氟原子取代），或C.sub.1-6烷硫基（可选择性地被1至3个氟原子取代）; R.sup.2代表氢，卤素，C.sub.1-6烷基或C.sub.1-6烷氧基; 或当R.sup.2邻接R.sup.1时，它们可以结合在一起形成一个含有一个或两个氧原子的5-或6-成员饱和或不饱和环; R.sup.3代表一个可选择性取代的5-或6-成员芳香杂环基，该杂环基含有1、2、3或4个杂原子，选择自氮、氧和硫; m为0-3，n为0-3，但满足m + n的总和为2或3; p为零或1; q为1或2; 当m为1且n为1或2时，断裂线表示可选择性的双键; R.sup.4、R.sup.5、R.sup.6、R.sup.9和R.sup.10是规范中定义的各种取代基; 或其药学上可接受的盐。该化合物特别适用于治疗或预防疼痛、炎症、呕吐和带状疱疹后神经痛。
• Spiro-piperidine derivatives and their use as therapeutic agents
  申请人：Merck Sharp & Dohme, Ltd.

  公开号：US06071928A1

  公开（公告）日：2000-06-06

  The present invention relates to compounds of formula (I), wherein R is C.sub.1-6 alkyl, C.sub.2-6 alkenyl, C.sub.2-6 alkynyl, C.sub.3-7 cycloalkyl, C.sub.3-7 cycloalkylC.sub.1-4 alkyl, which groups are optionally substituted by hydroxy, C.sub.1-4 alkoxy or NR.sup.a R.sup.b, where R.sup.a and R.sup.b each independently repesent hydrogen or C.sub.1-4 alkyl; or R is C.sub.1-4 alkyl substituted by Ar, and optionally further substituted by one or both of R.sup.4 and R.sup.5 ; R.sup.1, R.sup.2 and R.sup.3 represent a variety of substituents; R.sup.9 and R.sup.10 are each hydrogen, halogen, C.sub.1-6 alkyl, CH.sub.2 OR.sup.c, oxo, CO.sub.2 R.sup.a or CONR.sup.a R.sup.b where R.sup.c represents hydrogen, C.sub.1-6 alkyl or phenyl; X is --CH.sub.2, or --CH.sub.2 CH.sub.2 --; Y is --CH--, --CH.sub.2 --, --CH.sub.2 CH-- or --CH.sub.2 CH.sub.2 --, with the proviso that the sum total of carbon atoms in X+Y is 2 or 3; and when Y is --CH-- or --CH.sub.2 CH--, the broken line is a double bond; or a pharmaceutically acceptable salt thereof. The compounds are of particular use in the treatment or prevention of pain, inflammation, migraine, anesis and postherpetic neuralgia. ##STR1##

  本发明涉及式（I）的化合物，其中R为C.sub.1-6烷基，C.sub.2-6烯基，C.sub.2-6炔基，C.sub.3-7环烷基，C.sub.3-7环烷基C.sub.1-4烷基，这些基团可选地被羟基，C.sub.1-4烷氧基或NR.sup.aR.sup.b取代，其中R.sup.a和R.sup.b各自独立地表示氢或C.sub.1-4烷基；或R为被Ar取代的C.sub.1-4烷基，并可选地进一步被R.sup.4和R.sup.5中的一个或两个取代；R.sup.1，R.sup.2和R.sup.3表示各种取代基；R.sup.9和R.sup.10分别为氢，卤素，C.sub.1-6烷基，CH.sub.2OR.sup.c，氧代，CO.sub.2R.sup.a或CONR.sup.aR.sup.b，其中R.sup.c表示氢，C.sub.1-6烷基或苯基；X为--CH.sub.2或--CH.sub.2CH.sub.2--；Y为--CH--，--CH.sub.2--，--CH.sub.2CH--或--CH.sub.2CH.sub.2--，但要求X+Y中碳原子的总数为2或3；当Y为--CH--或--CH.sub.2CH--时，断裂线为双键；或其药学上可接受的盐。这些化合物在疼痛、炎症、偏头痛、麻醉和带状疱疹后神经痛的治疗或预防中特别有用。##STR1##