2-氨基-4-硝基-5-甲氧基苯甲酸 | 196194-99-7

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 其他氨基酸衍生物
• 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-氨基-4-硝基-5-甲氧基苯甲酸
• 英文名称: 2-amino-5-methoxy-4-nitrobenzoic acid
• 英文别名: 2-Amino-4-nitro-5-methoxybenzoic Acid
• CAS: 196194-99-7
• 化学式: C₈H₈N₂O₅
• 分子量: 212.162
• InChiKey: SDGOTDAQMBDEOT-UHFFFAOYSA-N

物化性质

• 熔点：
  217-218 °C
• 沸点：
  470.8±45.0 °C(Predicted)
• 密度：
  1.514±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险品标志：
  T
• 安全说明：
  S45
• 危险类别码：
  R25
• 海关编码：
  2922509090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Amino-4-nitro-5-methoxybenzoic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Amino-4-nitro-5-methoxybenzoic acid
CAS number: 196194-99-7

---

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: C8H8N2O5
Molecular weight: 212.2

---

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.

---

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-氨基-4-硝基-5-甲氧基苯甲酸 在 palladium on activated charcoal 氯化亚砜 、 氢气 、 N,N-二甲基甲酰胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 80.0 ℃ 、131.72 kPa 条件下， 反应 10.5h， 生成 N-(2-fluoro-4-chlorophenyl)-7-amino-6-methoxy-4-quinazolinylamine
  参考文献：
  名称：

  一类新型有效的VEGF受体酪氨酸激酶抑制剂的设计与构效关系。

  摘要：

  合成了一系列取代的4-苯胺基喹唑啉和相关化合物，作为血管内皮生长因子（VEGF）受体（Flt和KDR）酪氨酸激酶活性的潜在抑制剂。酶筛查表明，对于双环系统而言，存在窄的构效关系（SAR），喹唑啉，喹啉和cinnolines具有活性，通常优选喹唑啉和喹啉。对苯胺的取代进行了研究，并清楚地表明，在C-4'位置优选使用较小的亲脂性取代基，例如卤素或甲基。在C-2'位置优选小的取代基，例如氢和氟。在苯胺的间位引入羟基会产生最有效的Flt和KDR酪氨酸激酶活性抑制剂，其IC（50）值在纳摩尔范围内（例如10、12、13、16和18）。对喹唑啉C-6和C-7位置的研究表明，在C-7可以容忍大范围的取代基，而C-6的变化受到更大的限制。在C-7处，中性，碱性和杂芳族侧链产生非常有效的化合物，如甲氧基乙氧基衍生物13（IC（50）<2 nM）所示。与与FGF受体相关的抑制剂（50至3800倍）相比，我们的

  DOI：

  10.1021/jm990345w
• 作为产物：
  描述：

  2-甲基-4-甲氧基苯胺 在 盐酸 、 potassium permanganate 、 水 、 magnesium sulfate 、 溶剂黄146 、 potassium nitrate 、 三氟乙酸 作用下， 以 水 为溶剂， 反应 6.25h， 生成 2-氨基-4-硝基-5-甲氧基苯甲酸
  参考文献：
  名称：

  苯基脲偶联喹唑啉类化合物及其制备方法、药 物组合物及药物用途

  摘要：

  本发明提供一种式(I)所示的苯基脲偶联喹唑啉类化合物或其药学上可接受的盐，其中，R1为H;Br、Cl或F;‑CH3、‑CH2‑CH3、‑CH2(CH3)2或‑CF3;‑O‑CH3、‑O‑CH2‑CH3或‑O‑CH2(CH3）2；‑C≡CH或‑C≡N;n1为1、2、3、4或5;R2或R3之一为式(II)所示的基团;R4为H;Br、Cl或F;‑CH3、‑CH3‑CH3、‑CH2(CH3)2或‑CF3;‑O‑CH3、‑O‑CH2‑CH3或‑O‑CH2(CH3)2;‑NH2;或‑NO2;n2为1、2、3、4或5;R2或R3中的另外一个为H、‑O‑CH3、‑O‑CH2‑CH3、‑O‑CH2(CH3)2、或

  公开号：

  CN103382182B

文献信息

• Novel SAR for quinazoline inhibitors of EHMT1 and EHMT2
  作者：Ruben Leenders、Remco Zijlmans、Bart van Bree、Marc van de Sande、Federica Trivarelli、Eddy Damen、Anita Wegert、Daniel Müller、Jan Erik Ehlert、Daniel Feger、Carolin Heidemann-Dinger、Michael Kubbutat、Christoph Schächtele、Danny C. Lenstra、Jasmin Mecinović、Gerhard Müller

  DOI：10.1016/j.bmcl.2019.06.012

  日期：2019.9

  structure activity relationship of two series of quinazoline EHMT1/EHMT2 inhibitors (UNC0224 and UNC0638) have been elaborated. New and active alternatives are presented for the ubiquitous substitution patterns found in literature for the linker to the lysine mimicking region and the lysine mimic itself. These findings could allow for advancing EHMT1/EHMT2 inhibitors of that type beyond tool compounds by fine-tuning

  阐述了两种系列的喹唑啉EHMT1 / EHMT2抑制剂（UNC0224和UNC0638）的详细结构活性关系。针对赖氨酸模拟区域和赖氨酸模拟物本身的连接子，在文献中发现了普遍存​​在的替代模式，提出了新的有效替代方法。这些发现可通过微调理化特性使这些抑制剂更像药物，从而使该类型的EHMT1 / EHMT2抑制剂超越工具化合物。 。
• [DE] HARNSTOFF- UND URETHAN-SUBSTITUIERTE ACYLHARNSTOFFE, VERFAHREN ZU DEREN HERSTELLUNG UND DEREN VERWENDUNG ALS ARZNEIMITTEL<br/>[EN] UREA-SUBSTITUTED AND URETHANE-SUBSTITUTED ACYLUREAS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS<br/>[FR] ACYLUREES SUBSTITUEES PAR UREE ET URETHANE, PROCEDES PERMETTANT DE LES PRODUIRE ET LEUR UTILISATION COMME MEDICAMENTS
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2004007437A1

  公开（公告）日：2004-01-22

  Die Erfindung betrifft Harnstoff- und Urethan-substituierte Acylharnstoffe sowie deren physiologisch verträgliche Salze und physiologisch funktionellen Derivate. Die Erfindung betrifft daher Verbindungen der Formel (I), worin die Reste die angegebenen Bedeutungen haben, sowie deren physiologisch verträglichen Salze und Verfahren zu deren Herstellung. Die Verbindungen eignen sich z.B. als Antidiabetika.

  这项发明涉及尿素和脲基取代的酰基尿素，以及其生理相容盐和生理功能衍生物。因此，该发明涉及具有如下所示的结构的化合物（I），其中残基具有所述的含义，以及其生理相容盐和制备方法。这些化合物可用作抗糖尿病药物。
• Predictors and Incidence of Urinary Incontinence in Elderly Canadians With and Without Dementia — A Five-Year Follow Up: The Canadian Study of Health and Aging
  作者：Truls Østbye、Steinar Hunskaar、Elizabeth Sykes

  DOI：10.1017/s0714980800000672

  日期：——

  Based on the national Canadian Study of Health and Aging, the objective of this study was to determine the importance of socio-demographic and medical factors, cognitive and functional status as predictors of the development of urinary incontinence, and to estimate five-year incidence by sex and age group. Participants from the Canadian Study of Health and Aging who underwent a clinical examination in 1992 and were continent for urine at the time were followed up and their continence status was again determined in 1997. Multivariate logistic regression models with daily incontinence and daily or less than daily incontinence as the outcomes were developed separately for male (n = 306) and female (n = 520) survivors. Predictor variables were introduced in the following chunks: socio-demographic factors; cognitive status; functional status, diabetes and stroke. Five-year cumulative incidence of daily and less than daily incontinence by sex and age group was also estimated. Results indicated that the incidence of urinary incontinence was higher in women than in men, and increased by age in both men and women. Especially among men, those in institutions were much more likely to develop urinary incontinence than those in the community. Incontinence increased dramatically with severity of dementia, less so with physical immobility. Diabetes mellitus was related to the development incontinence in men but not in women, prior stroke was related to development of incontinence in both sexes. It is concluded that urinary incontinence is common in older persons, and enquiries about its presence should be part of routine medical and nursing assessment of older persons. Those who develop incontinence commonly have dementia and are physically impaired. The extent of assessment and management should be carefully tailored to each individual patient.

  摘要本研究以加拿大全国健康与老龄化研究为基础，旨在确定社会人口和医疗因素、认知和功能状况对尿失禁发生的重要预测作用，并按性别和年龄组估计五年的发病率。对加拿大健康与老龄化研究（Canadian Study of Health and Aging）中于 1992 年接受临床检查并在当时排尿的参与者进行了跟踪调查，并于 1997 年再次确定了他们的尿失禁状况。分别为男性（306 人）和女性（520 人）幸存者建立了以每日尿失禁和每日或少于每日尿失禁为结果的多变量逻辑回归模型。预测变量分为以下几组：社会人口因素、认知状况、功能状况、糖尿病和中风。此外，还估算了按性别和年龄组分列的每日尿失禁和小于每日尿失禁的五年累计发生率。结果表明，女性尿失禁的发生率高于男性，而且随着年龄的增长，男女尿失禁的发生率均有所上升。尤其是在男性中，住在养老院的人比住在社区的人更容易出现尿失禁。尿失禁随痴呆症的严重程度而急剧增加，但随身体活动不便而增加。糖尿病与男性尿失禁的发生有关，但与女性无关。结论是，尿失禁在老年人中很常见，对老年人进行常规医疗和护理评估时应询问是否存在尿失禁。出现尿失禁的老年人通常患有痴呆症且身体机能受损。评估和处理的程度应根据每位患者的具体情况认真制定。
• Urea- and urethane-substituted acylureas, process for their preparation and their use
  申请人：——

  公开号：US20040087659A1

  公开（公告）日：2004-05-06

  The invention relates to urea- and urethane-substituted acylureas and to their physiologically tolerated salts and physiologically functional derivatives. In particular, the invention relates to the compounds of the formula I 1 wherein the radicals have meanings described herein, and to their physiologically tolerated salts and to processes for their preparation. The compounds are suitable for example as antidiabetics.

  本发明涉及尿素和脲基取代的酰基脲以及其生理耐受盐和生理功能衍生物。具体而言，本发明涉及式I1的化合物，其中基团的含义如下所述，以及其生理耐受盐和制备它们的过程。这些化合物例如适用于抗糖尿病药物。
• UREA-AND URETHANE-SUBSTITUTED ACYLUREAS, PROCESS FOR THEIR PREPARATION AND THEIR USE
  申请人：Defossa Elisabeth

  公开号：US20080033042A1

  公开（公告）日：2008-02-07

  The invention relates to urea- and urethane-substituted acylureas and to their physiologically tolerated salts and physiologically functional derivatives. In particular, the invention relates to the compounds of the formula I wherein the radicals have meanings described herein, and to their physiologically tolerated salts and to processes for their preparation. The compounds are suitable for example as antidiabetics.

  该发明涉及尿素和脲基取代的酰基脲，以及它们的生理耐受盐和生理功能衍生物。特别地，该发明涉及式I中的化合物，其中基团的含义如下所述，以及它们的生理耐受盐和制备它们的过程。这些化合物例如适用于作为抗糖尿病药物。