4-甲基-3,4-二氢-2H-1,4-苯并噁嗪-7-甲醛 | 141103-93-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 4-甲基-3,4-二氢-2H-1,4-苯并噁嗪-7-甲醛
• 中文别名: 4-甲基-3,4-二氢-2H-苯并[B][1,4]恶嗪-7-甲醛；4-甲基-2,3-二氢-2H-1,4-苯并恶嗪-7-甲醛
• 英文名称: 4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbaldehyde
• 英文别名: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde；4-methyl-3,4-dihydro-2H-benzo(1,4)oxazine-7-carboxaldehyde；4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine-7-carbaldehyde；4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
• CAS: 141103-93-7
• 化学式: C₁₀H₁₁NO₂
• mdl: MFCD02681912
• 分子量: 177.203
• InChiKey: WJHBKMPLXRGBGM-UHFFFAOYSA-N

物化性质

• 沸点：
  336.5±42.0 °C(Predicted)
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险类别码：
  R36/37/38,R52
• 海关编码：
  2934999090
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	4-Methyl-3 4-dihydro-2h-1 4-benzoxazine-7-carbaldehyde 97% Material Safety Data Sheet
Synonym:
CAS:	141103-93-7

Section 1 - Chemical Product MSDS Name:4-Methyl-3 4-dihydro-2h-1 4-benzoxazine-7-carbaldehyde 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
141103-93-7	4-Methyl-3,4-dihydro-2H-1,4-benzoxazin	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

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.
Notes to Physician:
Treat symptomatically and supportively.

---

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.

---

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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 141103-93-7: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 53 - 55 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: C10H11NO2
Molecular Weight: 177.2

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 141103-93-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 141103-93-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 141103-93-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 141103-93-7 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-甲基-3,4-二氢-2H-1,4-苯并噁嗪-7-甲醛 在 正丁基锂 、 sodium hydride 作用下， 生成 Dithiocarbonic acid O-[((2S,5R)-5-isopropyl-3,6-dimethoxy-2,5-dihydro-pyrazin-2-yl)-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methyl] ester S-methyl ester
  参考文献：
  名称：

  A new synthetic approach to unusually electron rich α-amino acids

  摘要：

  利用Schollkopf手性辅基，合成了一种基于富电子二氢苯并噁嗪的α-氨基酸，这为适应侧链的富电子特性，对标准的Cα-Cβ键形成策略进行了新的调整。

  DOI：

  10.1039/c39920000404
• 作为产物：
  描述：

  2-甲氨基苯酚 在 potassium carbonate 、 三氯氧磷 作用下， 生成 4-甲基-3,4-二氢-2H-1,4-苯并噁嗪-7-甲醛
  参考文献：
  名称：

  A new synthetic approach to unusually electron rich α-amino acids

  摘要：

  利用Schollkopf手性辅基，合成了一种基于富电子二氢苯并噁嗪的α-氨基酸，这为适应侧链的富电子特性，对标准的Cα-Cβ键形成策略进行了新的调整。

  DOI：

  10.1039/c39920000404

文献信息

• [EN] OGA INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS D'OGA
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2019243527A1

  公开（公告）日：2019-12-26

  The present invention relates to O-GlcNAc hydrolase (OGA) inhibitors. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes for preparing such compounds and compositions, and to the use of such compounds and compositions for the prevention and treatment of disorders in which inhibition of OGA is beneficial, such as tauopathies, in particular Alzheimer's disease or progressive supranuclear palsy; and neurodegenerative diseases accompanied by a tau pathology, in particular amyotrophic lateral sclerosis or frontotemporal lobe dementia caused by C90RF72 mutations.

  本发明涉及O-GlcNAc水解酶（OGA）抑制剂。该发明还涉及包含这类化合物的药物组合物，制备这类化合物和组合物的方法，以及利用这类化合物和组合物预防和治疗抑制OGA有益的疾病的用途，例如tau病变，特别是阿尔茨海默病或进行性核上性麻痹症；以及伴有tau病理的神经退行性疾病，特别是由C90RF72突变引起的肌萎缩侧索硬化或额颞叶痴呆症。
• QUINAZOLINONES AS PARP14 INHIBITORS
  申请人：Ribon Therapeutics Inc.

  公开号：US20190194174A1

  公开（公告）日：2019-06-27

  The present invention relates to quinazolinones and related compounds which are inhibitors of PARP14 and are useful, for example, in the treatment of cancer and inflammatory diseases.

  本发明涉及喹唑啉酮和相关化合物，它们是PARP14的抑制剂，例如在癌症和炎症性疾病的治疗中是有用的。
• SUBSTITUTED 6, 7-DIALKOXY-3-ISOQUINOLINE DERIVATIVES AS INHIBITORS OF PHOSPHODIESTERASE 10 (PDE 10A)
  申请人：Allergan, Inc.

  公开号：US20150158895A1

  公开（公告）日：2015-06-11

  The invention relates to compounds of the formula or a pharmaceutically acceptable salt thereof, wherein R′, R 1 through R 7 and Ar are as defined herein. These compounds are useful as inhibitors of phosphodiesterase 10 (PDE10A) which are useful in treating central nervous system diseases such as psychosis and also in treating, for example, obesity, type II diabetes, metabolic syndrome, glucose intolerance, pain and ophthalmic diseases.

  本发明涉及具有以下公式的化合物，或其药用可接受盐，其中R'，R1至R7和Ar如本文所述定义。这些化合物作为磷酸二酯酶10（PDE10A）的抑制剂，可用于治疗中枢神经系统疾病，如精神疾病，也可用于治疗例如肥胖、II型糖尿病、代谢综合征、葡萄糖不耐症、疼痛和眼科疾病。
• [EN] AZOLIDINONE-VINYL FUSED-BENZENE DERIVATIVES<br/>[FR] DERIVES DE BENZENE A FUSION AZOLIDINONE-VINYLE
  申请人：APPLIED RESEARCH SYSTEMS

  公开号：WO2004007491A1

  公开（公告）日：2004-01-22

  The present invention is related to azolidinedione-vinyl fused-benzene derivatives of formula (I) for the treatment and/or prophylaxis of autoimmune disorders and/or inflammatory diseases, cardiovascular diseases, neurodegenerative diseases, bacterial or viral infections, kidney diseases, platelet aggregation, cancer, graft rejection or lung injuries. Formula (I), wherein A, X, Y, Z, R1 , R2 and n are as described in the description.

  本发明涉及式(I)的噁唑烷二酮-乙烯融合苯衍生物，用于治疗和/或预防自身免疫性疾病和/或炎症性疾病、心血管疾病、神经退行性疾病、细菌或病毒感染、肾脏疾病、血小板聚集、癌症、移植排斥或肺部损伤。式(I)中，A、X、Y、Z、R1、R2和n如描述中所述。
• [EN] TETRACYCLIC INDOLE DERIVATIVES FOR TREATING HEPATITIS C VIRUS INFECTION<br/>[FR] DÉRIVÉS D'INDOLES TÉTRACYCLIQUES POUR LE TRAITEMENT D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE C
  申请人：MERCK SHARP & DOHME

  公开号：WO2012041014A1

  公开（公告）日：2012-04-05

  Tetracyclic indole derivatives of formula (I), pharmaceutically acceptable salts and the pharmaceutical compositions thereof are provided, wherein A, A', G, R1, R15, U, V, V, W, W, X, X', Y, Y' are as defined in the invention. Use of these derivatives for treating hepatitis C virus (HCV) infection is also provided.

  提供了公式（I）的四环吲哚衍生物、药用盐及其药物组合物，其中A、A'、G、R1、R15、U、V、V、W、W、X、X'、Y、Y'如本发明所定义。还提供了利用这些衍生物治疗丙型肝炎病毒（HCV）感染的方法。