2-氧杂-7-二氮杂螺[3.5]壬烷-7-甲酸叔丁酯 | 240401-27-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 2-氧杂-7-二氮杂螺[3.5]壬烷-7-甲酸叔丁酯
• 中文别名: 7-BOC-2-氧杂-7-氮杂螺[3.5]壬烷；2-氧杂-7-氮杂-螺[3,5]壬烷-7-甲酸叔丁酯；2-噁唑-7-氮杂螺[3.5]壬烷-7-羧酸-1,1-二甲基乙酯；2-恶唑-7-氮杂螺[3,5]壬烷-7-羧酸-1,1-二甲基乙酯
• 英文名称: tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
• CAS: 240401-27-8
• 化学式: C₁₂H₂₁NO₃
• 分子量: 227.304
• InChiKey: YVHPBSHIEPPQDC-UHFFFAOYSA-N

物化性质

• 熔点：
  31-70°C
• 沸点：
  315.8±42.0 °C(Predicted)
• 密度：
  1.10

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 7-BOC-2-oxa-7-azaspiro[3.5]nonane
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.
CAS-No. : 240401-27-8
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
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : tert-Butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
Formula : C12H21NO3
Molecular Weight : 227,30 g/mol
CAS-No. : 240401-27-8
No components need to be disclosed according to the applicable regulations.

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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. 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
Carbon oxides, nitrogen oxides (NOx)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
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
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.
Recommended storage temperature: -20 °C
Handle under nitrogen, protect from moisture. Store under nitrogen.
Specific end use(s)
A part 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
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. 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. Discharge into
the environment must be avoided.

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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 Melting point/range: 31 - 70 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point not applicable
h) Evapouration 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
Other decomposition products - no data available
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
Harmful to aquatic life.
no data available

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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.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氧杂-7-二氮杂螺[3.5]壬烷-7-甲酸叔丁酯 在 palladium 10% on activated carbon 、 氢气 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 5.25h， 生成 2-氧杂-7-氮杂螺[3,5]壬烷乙酸盐
  参考文献：
  名称：

  An improved synthesis of 2-oxa-7-azaspiro[3,5]nonane and analogs as novel reagents in medicinal chemistry

  摘要：

  A detailed synthesis of novel spirocyclic oxetane analogs is described for the first time. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.04.054
• 作为产物：
  描述：

  1-叔丁基 4,4-二乙基哌啶-1,4,4-三羧酸 在 锂硼氢 、 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 6.5h， 生成 2-氧杂-7-二氮杂螺[3.5]壬烷-7-甲酸叔丁酯
  参考文献：
  名称：

  具有螺环取代基的芳基吗啉类化合物，其制备 方法和用途

  摘要：

  本发明公开的具有螺环取代基的芳基吗啉类化合物，为具有以下通式（I）的化合物。其中，X为N或CH；R1为氢、羟基、烷氧基、卤素、氨基、胺基、酰胺基、磺酰胺基、C1至C6烷基、C3至C6环烷基、芳基、杂芳基或杂环基；R2为C1至C6烷基；n为0至4的整数；当n≥2时，可由两个R2与吗啉环组合为并环、桥环或螺环；Ar选自芳基或杂芳基；a为0或1；b为1或2。本发明还公开了通式（I）化合物的制备方法，其药物组合物和作为PI3K/mTOR抑制剂的用途。

  公开号：

  CN104557871B

文献信息

• 具有螺环取代基的芳基吗啉类化合物，其制备 方法和用途
  申请人：上海汇伦生命科技有限公司

  公开号：CN104557871B

  公开（公告）日：2017-05-03

  本发明公开的具有螺环取代基的芳基吗啉类化合物，为具有以下通式（I）的化合物。其中，X为N或CH；R1为氢、羟基、烷氧基、卤素、氨基、胺基、酰胺基、磺酰胺基、C1至C6烷基、C3至C6环烷基、芳基、杂芳基或杂环基；R2为C1至C6烷基；n为0至4的整数；当n≥2时，可由两个R2与吗啉环组合为并环、桥环或螺环；Ar选自芳基或杂芳基；a为0或1；b为1或2。本发明还公开了通式（I）化合物的制备方法，其药物组合物和作为PI3K/mTOR抑制剂的用途。
• NOVEL HETEROCYCLYL COMPOUNDS
  申请人：Aebi Johannes

  公开号：US20110092698A1

  公开（公告）日：2011-04-21

  The invention is concerned with novel bicyclic compounds of formula (I), wherein n, m, p, A, L, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 7 , R 8 , R 9 , and R 10 are as defined in the description and in the claims, as well as physiologically acceptable salts thereof. These compounds are antagonists of CCR2 receptor, CCR5 receptor and/or CCR3 receptor may be used, for example, in the prevention and/or treatment of inflammatory diseases, particularly peripheral arterial occlusive diseases or atherothrombosis.

  这项发明涉及式(I)的新颖双环化合物，其中n、m、p、A、L、R1、R2、R3、R4、R5、R6、R7、R7、R8、R9和R10如描述和索赔中所定义，并且其生理上可接受的盐。这些化合物是CCR2受体、CCR5受体和/或CCR3受体的拮抗剂，例如可用于预防和/或治疗炎症性疾病，特别是外周动脉闭塞疾病或动脉粥样硬化形成。
• Cyclohexane derivatives and their use as therapeutic agents
  申请人：——

  公开号：US20030236250A1

  公开（公告）日：2003-12-25

  The present invention relates compounds of formula (I), wherein ring A is a phenyl or pyridyl ring; X represents a linker selected from the group consisting of formulae: (a), (b), (c), (d), and (e); and R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 13 , R 14 , R 15 , R 16 , R 17 , R 21a and R 21b are as defined herein. The compounds are of particular use in the treatment or prevention of depression, anxiety, pain, inflammation, migraine, emesis or postherpetic neuralgia. 1

  本发明涉及式(I)的化合物，其中环A是苯环或吡啶环；X代表从以下式组成的选择性连接物：(a)、(b)、(c)、(d)和(e)；以及R1、R2、R3、R4、R5、R6、R7、R13、R14、R15、R16、R17、R21a和R21b如本文所定义。这些化合物特别适用于治疗或预防抑郁症、焦虑、疼痛、炎症、偏头痛、呕吐或带状疱疹后神经痛。
• [EN] DIAZEPAM DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS<br/>[FR] DÉRIVÉS DU DIAZÉPAM EN TANT QUE MODULATEURS DES RÉCEPTEURS DES CHIMIOKINES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011048032A1

  公开（公告）日：2011-04-28

  The invention is concerned with novel bicyclic compounds of Formula (I), wherein n, m, p, A, L, R1, R2, R3, R4, R5, R6, R7, R7, R8, R9 and R10 are as defined in the description and in the claims, as well as physiologically acceptable salts thereof. These compounds are antagonists of CCR2 receptor, CCR5 receptor and/or CCR3 receptor and can be used as medicaments.

  这项发明涉及公式（I）的新颖双环化合物，其中n、m、p、A、L、R1、R2、R3、R4、R5、R6、R7、R7、R8、R9和R10的定义如描述和索赔中所述，以及其生理上可接受的盐。这些化合物是CCR2受体、CCR5受体和/或CCR3受体的拮抗剂，可用作药物。
• 一种单氟代螺环化合物的合成方法及其中间体
  申请人：南京药石科技股份有限公司

  公开号：CN110172062B

  公开（公告）日：2022-01-07

  本发明提供了一种单氟代螺环化合物的合成方法及其中间体，由螺环化合物Ⅱ经氧化、还原、消除、氟代及后续的脱水步骤制得，与现有的以羟基为前体直接氟化的技术相比，本发明避免了环内烯烃副产物的生成，制备及分离纯化的操作简单，工艺稳定。