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7-乙氧基-3H-吩恶嗪-3-酮 | 5725-91-7

中文名称
7-乙氧基-3H-吩恶嗪-3-酮
中文别名
乙氧基试卤灵;7-羟基吩噁嗪酮乙醚
英文名称
ethoxyresorufin
英文别名
7-ethoxyresorufin;7-ethoxy-3H-phenoxazin-3-one;resorufin ethyl ether;7-ethyl-O-resorufin;7-O-Ethylresorufin;7-ethoxyphenoxazin-3-one
7-乙氧基-3H-吩恶嗪-3-酮化学式
CAS
5725-91-7
化学式
C14H11NO3
mdl
MFCD00037661
分子量
241.246
InChiKey
CRCWUBLTFGOMDD-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    223-225 °C (lit.)
  • 沸点:
    389.3±42.0 °C(Predicted)
  • 密度:
    1.29±0.1 g/cm3(Predicted)
  • 溶解度:
    在DMF中可溶
  • 稳定性/保质期:
    在常温常压下保持稳定

计算性质

  • 辛醇/水分配系数(LogP):
    1.8
  • 重原子数:
    18
  • 可旋转键数:
    2
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.142
  • 拓扑面积:
    47.9
  • 氢给体数:
    0
  • 氢受体数:
    4

ADMET

代谢
7-乙氧基补骨脂素已知的人类代谢物包括补骨脂素。
7-ethoxyresorufin has known human metabolites that include Resorufin.
来源:NORMAN Suspect List Exchange

安全信息

  • WGK Germany:
    3

SDS

SDS:57c176b855a86449cc2e14b24195ee81
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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Resorufin ethyl ether
CAS-No. : 5725-91-7
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances



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

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : O7-Ethylresorufin
7-Ethoxy-3H-phenoxazin-3-one
Ethoxyresorufin
Formula : C14H11NO3
Molecular Weight : 241,24 g/mol

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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Avoid
breathing dust.
Environmental precautions
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.

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
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
Specific end uses
no data available

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).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: crystalline
Colour: red
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 223 - 225 °C - lit.
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) Autoignition 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

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Exposure to light may affect product quality.
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available

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 sensitization
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
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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
no data available
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. 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.
Contaminated packaging
Dispose of as unused product.

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



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

生物活性方面,7-乙氧基.resorufin(Resorufin乙醚)是细胞色素P450(尤其是CYP1A1)的荧光底物和竞争性抑制剂。同时,它也能够抑制一氧化氮合酶(NO synthase)。

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    7-乙氧基-3H-吩恶嗪-3-酮 在 feline cytochrome P450 1A2 isoform 作用下, 以 aq. phosphate buffer 为溶剂, 生成 试卤灵
    参考文献:
    名称:
    使用荧光底物对四种猫科动物P450细胞色素的功能性表达和比较表征。
    摘要:
    1.细胞色素P450(CYP)是人类和其他哺乳动物中异生素的主要代谢酶。CYP同工型在家猫(一种专食的食肉动物)中的特性目前尚不清楚。在这项研究中,我们研究了9种重要的猫CYP亚型在组织中的相对表达和酶学性质。 2. CYP2E2转录本在猫肝中含量最高,其次是CYP2A13和2E1。肝脏中也存在CYP3A131、1A2和1A1的转录本,而CYP2D6和3A132仅略有表达。CYP3A131是小肠的主要转录本。 3.猫肝和小肠中的四种主要CYP亚型(CYP1A2,CYP2A13,CYP2E2和CYP3A131)在大肠杆菌中异源表达,以生成功能性单加氧酶系统。我们进行了对17种已知在其他哺乳动物中是CYP亚型抑制剂的测试化合物的筛选,以及两种抗癌药物,以评估使用荧光底物的猫CYP亚型的活性调节。这些CYP亚型对其他抑制剂的选择性总体上与其他哺乳动物中的CYP同工型相似,但有许多例外。 4.本研
    DOI:
    10.1080/00498254.2016.1257172
  • 作为产物:
    参考文献:
    名称:
    Weselsky; Benedikt, Monatshefte fur Chemie, 1880, vol. 1, p. 887
    摘要:
    DOI:
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文献信息

  • ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY
    申请人:Tamura Yuusuke
    公开号:US20120015961A1
    公开(公告)日:2012-01-19
    The present invention provides, for example, a compound of the following formula (I): wherein R 1 is substituted amino and the like, R 2 is halogen and the like, R 3 is substituted or unsubstituted lower alkyl and the like, R A and R B are each independently hydrogen, substituted or unsubstituted lower alkyl and the like, R C and R D are each independently hydrogen, substituted or unsubstituted lower alkyl, or R C and R D together with the carbon atom to which they are attached may form a substituted or unsubstituted carbocycle, and ring A is a carbocycle or a heterocycle, its pharmaceutically acceptable salt, or a solvate thereof as a therapeutic agent for diseases induced by production, secretion and/or deposition of amyloid-βproteins.
    本发明提供了以下式(I)的化合物,例如: 其中R 1 是取代氨基等, R 2 是卤素等, R 3 是取代或未取代的较低烷基等, R A 和R B 各自独立地是氢、取代或未取代的较低烷基等, R C 和R D 各自独立地是氢、取代或未取代的较低烷基,或R C 和R D 与它们连接的碳原子一起可以形成取代或未取代的碳环,以及 环A是碳环或杂环, 其药学上可接受的盐,或其溶剂合物作为由淀粉样蛋白β的产生、分泌和/或沉积引起的疾病的治疗剂。
  • [EN] TREATMENT OR PROPHYLAXIS OF PROLIFERATIVE CONDITIONS<br/>[FR] TRAITEMENT OU PROPHYLAXIE D'ÉTATS PROLIFÉRATIFS
    申请人:UNIV DUNDEE
    公开号:WO2010125350A1
    公开(公告)日:2010-11-04
    The invention relates to novel compounds for use in the treatment or prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express cytochrome P450 1B1 (CYP1B1) and allelic variants thereof. The invention also provides pharmaceutical compositions comprising one or more such compounds for use in medical therapy, for example in the treatment of prophylaxis of cancers or other proliferative conditions, as well as methods for treating cancers or other conditions in human or non-human animal patients. The invention also provides methods for identifying novel compounds for use in the treatment of prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express CYP1 B1 and allelic variants thereof. The invention also provides a method for determining the efficacy of a compound of the invention in treating cancer.
    该发明涉及用于治疗或预防癌症和其他增殖性疾病的新化合物,例如这些疾病的特征是细胞表达细胞色素P450 1B1(CYP1B1)及其等位基因变体。该发明还提供包含一种或多种此类化合物的药物组合物,用于医学治疗,例如用于治疗或预防癌症或其他增殖性疾病,以及用于治疗人类或非人类动物患者的癌症或其他疾病的方法。该发明还提供用于识别用于治疗或预防癌症和其他增殖性疾病的新化合物的方法,例如这些疾病的特征是细胞表达CYP1B1及其等位基因变体。该发明还提供一种用于确定该发明中化合物治疗癌症的疗效的方法。
  • [EN] METHOD FOR THE PROGNOSIS AND/OR TREATMENT OF ACUTE PROMYELOCYTIC LEUKEMIA<br/>[FR] MÉTHODE DE PRONOSTIC ET/OU DE TRAITEMENT DE LA LEUCÉMIE PROMYÉLOCYTAIRE AIGUË
    申请人:EPI-C S R L
    公开号:WO2017198870A1
    公开(公告)日:2017-11-23
    The present invention relates to a method for the diagnostic of low overall survival acute promyelocytic leukemia and/or of predicting and/or monitoring the response and/or the efficacy of a therapy for acute promyelocytic leukemia or to identify a subject to be treated with an inhibitor of HAT and/or an inhibitor of EZH2 comprising determining the acetylation or methylation status of specific relevant regions and relative kit and microarray. The invention also refers to histone acetyl transferase (HAT) inhibitor for use in the treatment of a solid or hematopoietic tumor.
    本发明涉及一种用于诊断低总生存急性早幼粒细胞白血病和/或预测和/或监测急性早幼粒细胞白血病治疗的反应和/或疗效或确定应使用HAT抑制剂和/或EZH2抑制剂治疗的受试者的方法,包括确定特定相关区域的乙酰化或甲基化状态和相关试剂盒和微阵列。该发明还涉及组蛋白乙酰转移酶(HAT)抑制剂用于治疗实体或造血肿瘤。
  • NITROGEN-CONTAINING TRICYCLIC DERIVATIVE HAVING HIV REPLICATION INHIBITORY ACTIVITY
    申请人:Shionogi & Co., Ltd.
    公开号:EP3305789A1
    公开(公告)日:2018-04-11
    The present invention provides a novel compound having antiviral activity, especially HIV replication inhibitory activity and a medicament containing the same. The compound represented by the formula: wherein A3 is CR3A, CR3A R3B, N or NR3C; R3A, R3B, R4A and R4B are each independently a hydrogen atom, halogen, cyano, substituted or unsubstituted alkyl, substituted or unsubstituted alkynyl, or substituted or unsubstituted non-aromatic carbocyclyl; R3C is a hydrogen atom, substituted or unsubstituted alkyl, or substituted or unsubstituted non-aromatic carbocyclyl; ring T1 is substituted or unsubstituted nitrogen-containing non-aromatic heterocycle; R1 is a hydrogen atom, halogen, cyano, or substituted or unsubstituted alkyl; R2 is each independently substituted or unsubstituted alkyl or the like: n is 1 or 2; R3 is substituted or unsubstituted aromatic carbocyclyl or the like; R4 is a hydrogen atom or a carboxy protecting group.
    本发明提供了一种具有抗病毒活性的新型化合物,特别是具有抑制HIV复制活性的化合物和含有该化合物的药物。该化合物由以下式表示: 其中A3为CR3A、CR3A R3B、N或NR3C;R3A、R3B、R4A和R4B分别独立地为氢原子、卤素、氰基、取代或未取代的烷基、取代或未取代的炔基,或取代或未取代的非芳香碳环烷基;R3C为氢原子、取代或未取代的烷基,或取代或未取代的非芳香碳环烷基;环T1为取代或未取代的含氮非芳香杂环;R1为氢原子、卤素、氰基,或取代或未取代的烷基;R2分别为取代或未取代的烷基或类似物;n为1或2;R3为取代或未取代的芳香碳环烷基或类似物;R4为氢原子或羧基保护基。
  • [EN] SIBIRILINE DERIVATIVES FOR USE FOR PREVENTING AND/OR TREATING DISORDERS ASSOCIATED WITH CELLULAR NECROPTOSIS<br/>[FR] DÉRIVÉS DE SIBIRILINE DESTINÉS À ÊTRE UTILISÉS DANS LA PRÉVENTION ET/OU LE TRAITEMENT DES TROUBLES ASSOCIÉS À LA NÉCROPTOSE CELLULAIRE
    申请人:INST NAT DE LA SANTE ET DE LA RECH MEDICALE (INSERM)
    公开号:WO2017064217A1
    公开(公告)日:2017-04-20
    The present invention relates to a compound of the following general formula (I) or a pharmaceutically acceptable salt and/or solvate thereof, for use as inhibitor of cellular necroptosis. The present invention also relates to a pharmaceutical composition comprising a compound of general formula (I), or a pharmaceutically acceptable salt and/or solvate thereof, for use for preventing and/or treating disorders associated with cellular necroptosis. The present invention also encompasses the use of a compound of the general formula (I) for organs preservation.
    本发明涉及以下一般式(I)的化合物或其药学上可接受的盐和/或溶剂,用作细胞坏死的抑制剂。本发明还涉及包含一般式(I)的化合物或其药学上可接受的盐和/或溶剂的药物组合物,用于预防和/或治疗与细胞坏死相关的疾病。本发明还包括一般式(I)的化合物用于器官保存的用途。
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