2,2-二甲基-6-硝基-3,4-二氢-2H-1,4-苯并恶嗪 | 136545-11-4

• 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: 2,2-二甲基-6-硝基-3,4-二氢-2H-1,4-苯并恶嗪
• 英文名称: 2,2-dimethyl-6-nitro-3,4-dihydro-2H-benzo[1,4]oxazine
• 英文别名: 2,2-dimethyl-6-nitro-3,4-dihydro-2H-benzo[b][1,4]oxazine；3,4-dihydro-2,2-dimethyl-6-nitro-2H-1,4-benzoxazine；2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
• CAS: 136545-11-4
• 化学式: C₁₀H₁₂N₂O₃
• 分子量: 208.217
• InChiKey: IMTHKLARQSFDMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  67.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-
Benzo[B][1,4]Oxazine
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 208,22 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-Benzo[B][1,4]Oxazine
Acute Tox. 3; H301 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-Benzo[B][1,4]Oxazine
T, R25 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

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SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-
Benzo[B][1,4]Oxazine)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-
Benzo[B][1,4]Oxazine)
IATA: Toxic solid, organic, n.o.s. (2,2-Dimethyl-6-Nitro-3,4-Dihydro-2H-Benzo[B][1,4]Oxazine)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H301 Toxic if swallowed.
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic if swallowed.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  2,2-二甲基-6-硝基-3,4-二氢-2H-1,4-苯并恶嗪 在 溶剂黄146 、 sodium nitrite 作用下， 以 甲醇 、 水 为溶剂， 以94%的产率得到3,4-dihydro-2,2-dimethyl-6-nitro-4-nitroso-2H-1,4-benzoxazine
  参考文献：
  名称：

  Novel Potassium Channel Activators: Synthesis and Structure-Activity Relationship Studies of 3,4-Dihydro-2H-1,4-benzoxazine Derivatives.

  摘要：

  在一系列新型的4-取代3,4-二氢-2H-1,4-苯并氧氮杂䓬衍生物中，发现了强烈的钾通道激活效应。制备的关键步骤是用3,4-二氢-2H-1,4-苯并氧氮杂䓬（3）与活性卤代吡啶进行亲核取代反应，例如卤代吡啶N-氧化物（15a-c）和4-溴吡啶的硼烷加合物（15d）。构效关系研究表明，2-（3,4-二氢-2,2-二甲基-6-硝基-2H-1,4-苯并氧氮杂䓬-4-基）吡啶-1-氧化物（16a：YM934）为最佳化合物。该化合物（16a）在清醒的自发性高血压大鼠中显示出比克罗卡林更强的口服降压效果。

  DOI：

  10.1248/cpb.44.103
• 作为产物：
  描述：

  2-氨基-4-硝基苯酚 在 盐酸 、 甲醇 、 硼烷 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 2,2-二甲基-6-硝基-3,4-二氢-2H-1,4-苯并恶嗪
  参考文献：
  名称：

  Novel Potassium Channel Activators: Synthesis and Structure-Activity Relationship Studies of 3,4-Dihydro-2H-1,4-benzoxazine Derivatives.

  摘要：

  在一系列新型的4-取代3,4-二氢-2H-1,4-苯并氧氮杂䓬衍生物中，发现了强烈的钾通道激活效应。制备的关键步骤是用3,4-二氢-2H-1,4-苯并氧氮杂䓬（3）与活性卤代吡啶进行亲核取代反应，例如卤代吡啶N-氧化物（15a-c）和4-溴吡啶的硼烷加合物（15d）。构效关系研究表明，2-（3,4-二氢-2,2-二甲基-6-硝基-2H-1,4-苯并氧氮杂䓬-4-基）吡啶-1-氧化物（16a：YM934）为最佳化合物。该化合物（16a）在清醒的自发性高血压大鼠中显示出比克罗卡林更强的口服降压效果。

  DOI：

  10.1248/cpb.44.103

文献信息

• Alpha2C adrenoreceptor agonists
  申请人：McCormick D. Kevin

  公开号：US20070093477A1

  公开（公告）日：2007-04-26

  In its many embodiments, the present invention relates to a novel class of phenylmorpholine and phenylthiomorpholine compounds useful as α2C adrenergic receptor agonists, pharmaceutical compositions containing the compounds, and methods of treatment, prevention, inhibition, or amelioration of one or more diseases associated with the α2C adrenergic receptor agonists using such compounds or pharmaceutical compositions.

  在其多种实施形式中，本发明涉及一类新型的苯基吗啡啶和苯基硫代吗啡啶化合物，这些化合物可用作α2C肾上腺素受体激动剂，包含这些化合物的药物组合物，以及使用这些化合物或药物组合物治疗、预防、抑制或改善与α2C肾上腺素受体激动剂相关的一种或多种疾病的方法。
• [EN] SUBSTITUTED ARYL-AMINE DERIVATIVES AND METHODS OF USE<br/>[FR] DÉRIVÉS AMINÉS À SUBSTITUTION ARYLE ET PROCÉDÉS D'UTILISATION
  申请人：AMGEN INC

  公开号：WO2006012374A1

  公开（公告）日：2006-02-02

  The present invention provides classes of compounds, including-their pharmaceutically acceptable derivatives, useful for treating angiogenesis and related diseases such as cancer. Formula I and II wherein R is a 9- or 10-membered heterocyclyl ring selected from 7-isoquinolinyl,..2-methyl-3-oxo-2,3-dihydroindazol-6-yl, [1,6]-naphthydrin-3-yl, [1,7]-naphthydrin-2-yl, 1-oxo-2,3-dihydrobenzofuran-4-yl, 3-oxo-2,3-dihydrobenzofuran-5-yl, dihydro-benzodioxinyl, 6-quinazolinyl, 2-amino-6-quinazolinyl, 4-methylamino-6-quinazolinyl, 2,4-diamino-6 quinazolinyl, 3-oxo-3,4-dihydro-1,4-benzoxazin-6-yl, 2,2-difluoro-l;3-benzodioxol-5-yl and 2,2,3,3 tetrafluoro-2,3-dihydro-l,4-benzodioxin-6-yl, each of which is optionally substituted with one or more substituents selected from halo, haloakyl, C1-6 alkyl, C2-8 alkenyl, C2-8 alkynyl, N-dimethylamino-C1-6-alkyl, N-dimethylamino-C1-6-alkoxy, amino, alkyl-carbonylamino, morpholino-sulfonyl, amino-sulfonyl, oxazolyl, pyrrolyl,4 morpholinyl, carboxyl, cyano, and acetyl; wherein R1 in formula I is selected from unsubstituted or substituted phenyl, 5-6 membered heteroaryl, 9-10 membered bicyclic heterocyclyl and 11-14 membered tricyclic heterocyclyl, and R1 in formula II is selected from specific bicyclic heterocycles.

  本发明提供了一类化合物，包括其药用可接受的衍生物，用于治疗血管生成和相关疾病，如癌症。其中R为从7-异喹啉基、2-甲基-3-氧代-2,3-二氢吲哚-6-基、[1,6]-萘啶-3-基、[1,7]-萘啶-2-基、1-氧代-2,3-二氢苯并呋喃-4-基、3-氧代-2,3-二氢苯并呋喃-5-基、二氢苯并二氧杂环基、6-喹唑啉基、2-氨基-6-喹唑啉基、4-甲氨基-6-喹唑啉基、2,4-二氨基-6-喹唑啉基、3-氧代-3,4-二氢-1,4-苯并噁嗪-6-基、2,2-二氟-1,3-苯并二氧杂环-5-基和2,2,3,3-四氟-2,3-二氢-1,4-苯并二氧杂环-6-基中选择的9-或10-成员杂环基，其中每个基可选择地被一个或多个来自卤素、卤代烷基、C1-6烷基、C2-8烯基、C2-8炔基、N-二甲氨基-C1-6-烷基、N-二甲氨基-C1-6-烷氧基、氨基、烷基-羰基氨基、吗啉磺酰基、氨基磺酰基、噁唑基、吡咯基、吗啉基、羧基、氰基和乙酰基的取代基取代；其中式I中的R1从未取代或取代的苯基、5-6成员杂芳基、9-10成员双环杂环基和11-14成员三环杂环基中选择，式II中的R1从特定的双环杂环基中选择。
• [EN] MK2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS MK2 ET UTILISATIONS ASSOCIÉES
  申请人：CELGENE AVILOMICS RES INC

  公开号：WO2014149164A1

  公开（公告）日：2014-09-25

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用方法。
• Substituted alkylamine derivatives and methods of use
  申请人：Amgen Inc.

  公开号：US20030225106A1

  公开（公告）日：2003-12-04

  Selected amines are effective for prophylaxis and treatment of diseases, such as angiogenesis mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  选定的胺对预防治疗疾病有效，如血管生成介导的疾病。本发明包括新的化合物、类似物、前药和药用可接受的盐，药物组合物和预防治疗疾病和其他疾病或状况的方法，包括癌症等。本发明还涉及制造这类化合物的过程以及在此类过程中有用的中间体。
• 3,4-dihydro-2H-1,4-benzoxazine derivatives and pharmaceutical
  申请人：Yamanouchi Pharmaceutical Co., Ltd.

  公开号：US05420126A1

  公开（公告）日：1995-05-30

  Novel benzoxazine derivatives of the formula (I): ##STR1## are provided as well as their pharmaceutically acceptable salts and a method for their use as potassium channel activating agents 2-(3,4-Dihydro-2, 2-dimethyl-6-phenylsulfonyl-2H-1,4-benzoxazin-4-yl)pyridine N-oxide is illustrative of a benzoxazine derivative of formula (I). Also provided are intermediate compounds such as those of formula (II): ##STR2##

  提供了一种新颖的苯并恶唑衍生物，其化学公式为(I): ##STR1##，以及它们的药用可接受盐和一种方法，用于将它们用作激活钾通道的剂2-(3,4-二氢-2,2-二甲基-6-苯磺酰基-2H-1,4-苯并恶唑-4-基)吡啶N-氧化物是公式(I)的苯并恶唑衍生物的示例。还提供了诸如公式(II)的中间化合物:##STR2##