(2S)-2-乙基-8-甲基-1-硫代-4,8-二氮杂螺[4.5]-3-癸酮 | 503431-81-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 中文名称: (2S)-2-乙基-8-甲基-1-硫代-4,8-二氮杂螺[4.5]-3-癸酮
• 英文名称: AF 267B
• 英文别名: NGX-267；(S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-one；(S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one；AF267B；NSC001；(2S)-2-Ethyl-8-methyl-1-thia-4,8-diazaspiro[4,5]decan-3-one；(2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
• CAS: 503431-81-0
• 化学式: C₁₀H₁₈N₂OS
• 分子量: 214.332
• InChiKey: PHOZOHFUXHPOCK-QMMMGPOBSA-N

物化性质

• 熔点：
  132-134°C
• 沸点：
  399.2±42.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 储存条件：
  2-8°C

SDS

Version 1.2
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name AF267B

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2 - Hazards Identification

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SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Not hazardous according to Directive 67/548/EEC.

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
AF267B 503431-81-0 None None
Formula C10H18N2OS
Molecular Weight 214,3300 AMU
Synonyms (2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]d
ecan-3-one

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4 - First Aid Measures

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AFTER INHALATION
If inhaled, remove to fresh air. If breathing becomes difficult,
call a physician.
AFTER SKIN CONTACT
In case of contact, immediately wash skin with soap and copious
amounts of water.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.

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5 - Fire Fighting Measures
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EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
appropriate foam.
SPECIAL RISKS
Specific Hazard(s): Emits toxic fumes under fire conditions.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.

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6 - Accidental Release Measures

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PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Exercise appropriate precautions to minimize direct contact with
skin or eyes and prevent inhalation of dust.
METHODS FOR CLEANING UP
Sweep up, place in a bag and hold for waste disposal. Avoid
raising dust. Ventilate area and wash spill site after material
pickup is complete.

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7 - Handling and Storage

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HANDLING
Directions for Safe Handling: Avoid inhalation. Avoid contact
with eyes, skin, and clothing. Avoid prolonged or repeated
exposure.
STORAGE
Conditions of Storage: Keep tightly closed. Store with desiccant.
Store at 2-8°C
SPECIAL REQUIREMENTS: Desiccate.

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8 - Exposure Controls / Personal Protection

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ENGINEERING CONTROLS
Safety shower and eye bath. Mechanical exhaust required.
GENERAL HYGIENE MEASURES
Wash thoroughly after handling.
PERSONAL PROTECTIVE EQUIPMENT
Respiratory Protection: Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US)
or CEN (EU). 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.
Hand Protection: Protective gloves.
Eye Protection: Chemical safety goggles.

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9 - Physical and Chemical Properties

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Appearance Physical State: Solid
Property Value At Temperature or Pressure
pH N/A
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BP/BP Range N/A
MP/MP Range N/A
Flash Point N/A
Flammability N/A
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient Log Kow: 0,220
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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STABILITY
Stable: Stable.
Materials to Avoid: Strong oxidizing agents.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur

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11 - Toxicological Information

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SIGNS AND SYMPTOMS OF EXPOSURE
To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
ROUTE OF EXPOSURE
Skin Contact: May cause skin irritation.
Skin Absorption: May be harmful if absorbed through the skin.
Eye Contact: May cause eye irritation.
Inhalation: May be harmful if inhaled. Material may be
irritating to mucous membranes and upper respiratory tract.
Ingestion: May be harmful if swallowed.

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12 - Ecological Information

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N/A

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13 - Disposal Considerations

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SUBSTANCE DISPOSAL
Contact a licensed professional waste disposal service to dispose
of this material. Dissolve or mix the material with a combustible
solvent and burn in a chemical incinerator equipped with an
afterburner and scrubber. Observe all federal, state, and local
SIGMA www.molbase.com
environmental regulations.

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14 - Transport Information

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RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.

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15 - Regulatory Information

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Not hazardous according to Directive 67/548/EEC.
Caution: Substance not yet fully tested (EU).

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16 - Other Information

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WARRANTY
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. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
SIGMA www.molbase.com

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：这是一种设计用于治疗阿尔茨海默病的新型毛果芸香碱M1激动剂。

反应信息

• 作为反应物：
  描述：

  (2S)-2-乙基-8-甲基-1-硫代-4,8-二氮杂螺[4.5]-3-癸酮 在 (R)-2-Mercaptobutansaeure 、 乙酸铵 、 N-甲基-4-哌啶酮 作用下， 以 环己烷 为溶剂， 生成 (R)-2-Ethyl-8-methyl-1-thia-4,8-diaza-spiro[4.5]decan-3-one
  参考文献：
  名称：

  Methods and pharmaceutical compositions for treatment of central and peripheral nervous system disorders and compounds useful therefor

  摘要：

  提供了治疗涉及外周和中枢神经系统功能障碍的疾病的方法，包括给予一种或多种螺旋化合物。还提供了在这些方法中有用的制药组合物，用于制备这种制药组合物的化合物，用于实践这些方法的有用化合物的制备过程，以及一些新颖的化合物。

  公开号：

  US07049321B2
• 作为产物：
  描述：

  2-Ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one 生成 (2S)-2-乙基-8-甲基-1-硫代-4,8-二氮杂螺[4.5]-3-癸酮
  参考文献：
  名称：

  Methods and compositions for treatment of central and peripheral nervous system disorders and novel compounds useful therefor

  摘要：

  本发明提供了治疗涉及外周和中枢神经系统功能障碍的疾病的方法，包括给予一种或多种螺环化合物。还提供了在这些方法中有用的药物组合物，用于制备这些药物组合物的化合物，制备这些方法中有用的化合物的过程，以及一些新的这样的化合物本身。

  公开号：

  US07439251B2

文献信息

• CO-ADMINISTRATION OF PIMAVANSERIN WITH OTHER AGENTS
  申请人：Hacksell Uli

  公开号：US20090082388A1

  公开（公告）日：2009-03-26

  As disclosed herein, co-administration of pimavanserin with an agent that ameliorates one or more cholinergic abnormalities can have a synergistic effect on the efficacy of the agent. Disclosed herein are compositions which include pimavanserin in combination with an agent that ameliorates one or more cholinergic abnormalities. Also disclosed herein are methods for ameliorating or treating a disease condition characterized by one or more cholinergic abnormalities that can include administering pimavanserin in combination with an agent that ameliorates one or more cholinergic abnormalities.

  如本文所述，联合使用pimavanserin和改善一个或多个胆碱能异常的药物可以增强该药物的疗效。本文还披露了包括pimavanserin和改善一个或多个胆碱能异常的药物在内的组合物。本文还披露了一种改善或治疗由一个或多个胆碱能异常特征的疾病状况的方法，该方法可以包括使用pimavanserin和改善一个或多个胆碱能异常的药物。
• METHODS AND COMPOSITIONS FOR TREATMENT OF CENTRAL AND PERIPHERAL NERVOUS SYSTEM DISORDERS AND NOVEL COMPOUNDS USEFUL THEREFOR
  申请人：Fisher Abraham

  公开号：US20080306103A1

  公开（公告）日：2008-12-11

  There are provided methods for the treatment of diseases involving dysfunction of the peripheral and central nervous system comprising administering one or more spiro compounds. Also provided are pharmaceutical compositions useful in such methods, compounds for use in the preparation of such pharmaceutical compositions, processes for preparing compounds useful in the practice of such methods, and some novel such compounds per se.

  提供了用于治疗涉及外周和中枢神经系统功能障碍的疾病的方法，包括给予一种或多种螺旋化合物。还提供了在这些方法中有用的制药组合物、用于制备这些制药组合物的化合物、用于实践这些方法的化合物的制备过程，以及一些新颖的化合物本身。
• Crystalline polymorphs of a muscarinic acetylcholine receptor agonist
  申请人：NSC Therapeutics GmbH

  公开号：US11008342B2

  公开（公告）日：2021-05-18

  Provided are novel crystalline forms of a spiro-compound which acts as a muscarinic acetylcholine receptor agonist. In particular, isolated crystalline polymorphs of (S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-one are described which have favorable properties in pharmaceutical manufacture. Also provided are methods to prepare said crystalline polymorphs, and to convert them into each other as well as methods for preparing medicaments containing the same which are suitable for use in the treatment of diseases and disorders that respond to modulation of the muscarinic acetylcholine receptor.

  本文提供了一种螺化合物的新型结晶形式，该化合物可作为毒蕈碱乙酰胆碱受体激动剂。特别是描述了(S)-2-乙基-8-甲基-1-硫杂-4,8-二氮杂螺[4.5]癸烷-3-酮的分离结晶多晶体，这些结晶多晶体在药物生产中具有良好的特性。此外，还提供了制备上述结晶多晶体和将它们相互转化的方法，以及制备含有上述结晶多晶体的药物的方法，这些药物适用于治疗对毒蕈碱乙酰胆碱受体的调节有反应的疾病和失调。
• EP1507765A4
  申请人：——

  公开号：EP1507765A4

  公开（公告）日：2006-11-02
• CRYSTALLINE POLYMORPHS OF A MUSCARINIC ACETYLCHOLINE RECEPTOR AGONIST
  申请人：NSC THERAPEUTICS GmbH

  公开号：EP3523310B1

  公开（公告）日：2022-05-18