1-苄基-5-乙氧基海因 | 65855-02-9

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 1-苄基-5-乙氧基海因
• 中文别名: BEH
• 英文名称: 1-benzyl-5-ethoxy-imidazoline-2,4-dione
• 英文别名: 1-benzyl-5-ethoxyimidazolidin-2,4-dione；N-benzylethoxyhydantoin；1-Benzyl-5-ethoxyimidazolidine-2,4-dione
• CAS: 65855-02-9
• 化学式: C₁₂H₁₄N₂O₃
• mdl: MFCD03838588
• 分子量: 234.255
• InChiKey: FUQZCDCFSMSNBP-UHFFFAOYSA-N

物化性质

• 熔点：
  90-95°C
• 密度：
  1.26±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22
• 海关编码：
  2933990090
• 安全说明：
  S2,S22

SDS

1-Benzyl-5-ethoxyhydantoin Revision number: 1
SAFETY DATA SHEET

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Section 1. BASE INFORMATION
Product name: 1-Benzyl-5-ethoxyhydantoin

Revision number: 1

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Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS Not classified
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
None
Pictograms or hazard symbols
Signal word No signal word
None
Hazard statement
Precautionary statements None

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): 1-Benzyl-5-ethoxyhydantoin
Percent: >98.0%(LC)(N)
CAS Number: 65855-02-9
Chemical Formula: C12H14N2O3

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards: Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
Specific methods: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
1-Benzyl-5-ethoxyhydantoin

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Section 5. FIRE-FIGHTING MEASURES
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Storage
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Law is followed.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: crystal - powder
White - Slightly pale yellow
Color:
Odor: No data available
pH: No data available
Melting point/freezing point:93 °C
Boiling Point/Range: No data available
Flash Point: No data available
Explosive limits
Lower: No data available
No data available
Upper:
Density: No data available
Soluble in : Methanol
Solubility:

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Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: No special reactivity has been reported.
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
Products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
1-Benzyl-5-ethoxyhydantoin

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Section 11. TOXICOLOGICAL INFORMATION
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobillity in soil
log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not Listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：1-苄基-5-乙氧基海因是一种组蛋白去乙酰化酶（HDAC）抑制剂。

反应信息

• 作为反应物：
  描述：

  1-苄基-5-乙氧基海因 、 alpha-溴-4-甲氧基苯乙酮 在 三乙胺 作用下， 以 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 以79%的产率得到1-benzyl-5-ethoxy-3-(4'-methoxybenzoylmethyl)imidazolidin-2,4-dione
  参考文献：
  名称：

  Method for producing a 3-oxo-propionic acid amide compound and substituted acetyl compound used therein

  摘要：

  公开号：

  EP0679634B1
• 作为产物：
  描述：

  1-benzyl-5-hydroxy-hydantoin 、 乙醇 在 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 9.0h， 生成 1-苄基-5-乙氧基海因
  参考文献：
  名称：

  Process for preparing 1-substituted 5-hydroxy-imidazoline-2,4-diones and 1-substituted 5-alkoxy-imidazoline-2,4-diones

  摘要：

  提供一种制备特定的1-取代的5-羟基咪唑啉-2,4-二酮的方法，该方法通过将乙醛酸与N-取代脲反应，在10-80%浓度的水溶液中，在酸催化剂的存在下进行。随后，1-取代的5-羟基咪唑啉-2,4-二酮可以在进一步的反应步骤中转化为1-取代的5-烷氧基咪唑啉-2,4-二酮。

  公开号：

  US06365752B1

文献信息

• Dye-forming coupler, silver halide photographic light-sensitive material, and azomethine dye compound
  申请人：FUJIFILM Corporation

  公开号：US07365199B2

  公开（公告）日：2008-04-29

  A dye-forming coupler of formula (I), a silver halide photographic light-sensitive material containing the coupler, and an azomethine dye compound derived from the coupler: wherein Q is a residue that forms, together with the —N—C═N— moiety, a nitrogen-containing 6-membered ring; RA is a certain alkyl group having at least 7 carbon atoms, or -L-R1; X is an aryl group; Y is a hydrogen atom, or a group capable of being split-off upon a coupling reaction; wherein, when RA is -L-R1, L is a divalent linking group, and R1 is a substituent; and -L-R1 does not represent an alkyl, alkenyl, alkynyl, or aryl group, and -L-R1 does not represent a heterocyclic group that bonds, with a carbon atom therein, to the nitrogen atom of the nitrogen-containing 6-membered ring formed by Q and the —N—C═N— moiety.

  一种化学式（I）的染料形成偶联剂，包含该偶联剂的银卤化物感光材料，以及由该偶联剂衍生的偶氮甲烷染料化合物：其中Q是一个残基，与—N—C═N—基团一起形成含氮的6元环；RA是至少有7个碳原子的某种烷基基团，或-L-R1；X是芳基基团；Y是氢原子，或在偶联反应中可被分离的基团；当RA为-L-R1时，L是一个双价连接基团，R1是一个取代基；-L-R1不代表烷基、烯基、炔基或芳基团，-L-R1不表示与氮含6元环的Q和—N—C═N—基团形成的氮原子结合的杂环基团中的碳原子。
• DYE-FORMING COUPLER, SILVER HALIDE PHOTOGRAPHIC LIGHT-SENSITIVE MATERIAL, AND AZOMETHINE DYE COMPOUND
  申请人：UEHIRA Shigeki

  公开号：US20080214810A1

  公开（公告）日：2008-09-04

  A dye-forming coupler of formula (I), a silver halide photographic light-sensitive material containing the coupler, and an azomethine dye compound derived from the coupler: wherein Q is a residue that forms, together with the —N—C═N— moiety, a nitrogen-containing 6-membered ring; R A is a certain alkyl group having at least 7 carbon atoms, or -L-R 1 ; X is an aryl group; Y is a hydrogen atom, or a group capable of being split-off upon a coupling reaction; wherein, when R A is -L-R 1 , L is a divalent linking group, and R 1 is a substituent; and -L-R 1 does not represent an alkyl, alkenyl, alkynyl, or aryl group, and -L-R 1 does not represent a heterocyclic group that bonds, with a carbon atom therein, to the nitrogen atom of the nitrogen-containing 6-membered ring formed by Q and the —N—C═N— moiety.

  公式（I）的染料形成偶合剂，含有该偶合剂的银卤化物感光材料，以及从偶合剂衍生的偶氮甲基染料化合物：其中Q是一个残基，与—N—C═N—基团一起形成含氮的6元环；RA是至少有7个碳原子的特定烷基或-L-R1；X是芳基基团；Y是氢原子或能够在偶合反应中被分离的基团；当RA是-L-R1时，L是二价连接基团，R1是取代基；-L-R1不表示烷基，烯基，炔基或芳基基团，-L-R1不表示与氮含量的6元环与Q和—N—C═N—基团形成的氮原子之间结合的杂环基团。
• Silver halide color photographic light-sensitive material
  申请人：KONICA CORPORATION

  公开号：EP0422505A1

  公开（公告）日：1991-04-17

  A silver halide photographic light-sensitive material is disclosed, which contains a novel yellow coupler in its silver hlide emulsion layer. The yellow coupler is represented by the following Formula I: wherein Y is a hydrogen bond donating group; R is an alkyl group, an aryl group or a heterocyclic group; R₃ is a halogen atom, a hydroxyl group, a nitro group or a monovalent organic group; m is an integer of 0 to 4, provided that the groups represented by R₃ may be the same or different when m is 2 or more; and Z is a hydrogen atom or a substituent capable of splitting off upon rection with the oxdation product of an aromatic primary amine color developing agent.

  本发明公开了一种卤化银感光材料，其卤化银乳剂层中含有一种新型黄色耦合剂。黄色耦合剂由下式 I 表示： 其中，Y 是氢键捐赠基团；R 是烷基、芳基或杂环基团；R₃ 是卤素原子、羟基、硝基或一价有机基团；m 是 0 至 4 的整数，但当 m 为 2 或 2 以上时，R₃ 所代表的基团可以相同或不同；Z 是氢原子或取代基，在与芳香族伯胺显色剂的氧化产物反应时能够分裂。
• Yellow dye-forming coupler and silver halide color photographic material containing same
  申请人：FUJI PHOTO FILM CO., LTD.

  公开号：EP0447969A1

  公开（公告）日：1991-09-25

  There is disclosed an acylacetamide-type yellow coupler having an acyl group represented by formula (I) and a silver halide color photographic material containing same. wherein R1 represents a monovalent group, Q represents a group of non-metallic atoms required to form together with the C a substituted or unsubstituted 3- to 5-membered cyclic hydrocarbon group or a substituted or unsubstituted 3- to 5-membered heterocyclic group having in the group at least one hetero atom selected from a group consisting of N, 0, S, and P, provided that R, is not a hydrogen atom and does not bond to Q to form a ring.

  本发明公开了一种具有由式(I)表示的酰基的酰乙酰胺型黄色偶联剂和含有该酰基的卤化银彩色感光材料。 其中 R1 代表一价基团，Q 代表与 C 一起形成取代或未取代的 3 至 5 元环烃基团或取代或未取代的 3 至 5 元杂环基团所需的非金属原子团，该基团中至少有一个杂原子选自 N、0、S 和 P 组成的组，但 R 不是氢原子，也不与 Q 结合形成环。
• Photographic element containing yellow dye-forming photographic coupler
  申请人：EASTMAN KODAK COMPANY

  公开号：EP0953871A1

  公开（公告）日：1999-11-03

  A photographic element comprises a silver halide emulsion layer having associated therewith a dye-forming coupler having Formula F-1: wherein: (1) W1 is a heteroatom or heterogroup; (2) one of W2 and W3 is hydrogen or a substituent group and the other is a group of Formula F-2: in which X is hydrogen or a coupling-off group and Y and Z are independently selected hydrogen or a substituent; and (3) W4 is a group of atoms necessary to form a fused ring with the ring containing W1; (4) provided that substituents may join to form a ring. The yellow coupler provides yellow density useful for photographic purposes.

  一种感光元件包括一个卤化银乳剂层，该乳剂层与具有式 F-1 的染料形成耦合剂相关联： 其中 (1) W1 是杂原子或杂基； (2) W2 和 W3 中的一个是氢或取代基，另一个是式 F-2 的基团： 其中 X 是氢或偶联基团，Y 和 Z 是独立选定的氢或取代基团；以及 (3) W4 是与含有 W1 的环形成融合环所必需的原子团； (4) 条件是取代基可以连接形成环。 黄色耦合剂可提供对摄影有用的黄色密度。

表征谱图