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7-胺基去乙酰氧基头胞烷酸 | 2642-98-0

中文名称
7-胺基去乙酰氧基头胞烷酸
中文别名
6-氨基屈;氨基屈
英文名称
6-aminochrysene
英文别名
6-chrysenamine;chrysen-6-amine
7-胺基去乙酰氧基头胞烷酸化学式
CAS
2642-98-0
化学式
C18H13N
mdl
MFCD00003699
分子量
243.308
InChiKey
KIVUHCNVDWYUNP-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:
    209-211 °C(lit.)
  • 沸点:
    376.18°C (rough estimate)
  • 密度:
    0.8933 (rough estimate)
  • 溶解度:
    丙酮(微溶)、氯仿(微溶)、甲醇(微溶、加热)
  • 保留指数:
    452.52;463.19
  • 稳定性/保质期:
    在常温常压下保持稳定,应避免与不相容的材料接触。

计算性质

  • 辛醇/水分配系数(LogP):
    5
  • 重原子数:
    19
  • 可旋转键数:
    0
  • 环数:
    4.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    26
  • 氢给体数:
    1
  • 氢受体数:
    1

ADMET

代谢
6-羟基氧化吲哚已知的代谢物包括N-羟基氧化吲哚和6-甲基C-1,2-二醇。
6-chrysenamine has known human metabolites that include N-Hydroxychrysene and 6-MeC-1,2-diol.
来源:NORMAN Suspect List Exchange

安全信息

  • 危险品标志:
    Xn
  • 安全说明:
    S26,S36/37/39,S45
  • 危险类别码:
    R22
  • WGK Germany:
    3
  • 海关编码:
    2921499090
  • RTECS号:
    GC0500000
  • 储存条件:
    密封保存,应储存在阴凉干燥的仓库中。

SDS

SDS:b87fc6385b0e217ce4b390622efab57b
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Name: 6-Aminochrysene 97% Material Safety Data Sheet
Synonym: 6-Chrysenamin
CAS: 2642-98-0
Section 1 - Chemical Product MSDS Name:6-Aminochrysene 97% Material Safety Data Sheet
Synonym:6-Chrysenamin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2642-98-0 6-Aminochrysene 97 220-149-7
Hazard Symbols: XN
Risk Phrases: 40

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Limited evidence of a carcinogenic effect.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2642-98-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 209.00 - 211.50 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C18H13N
Molecular Weight: 243.0977

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2642-98-0: GC0500000 LD50/LC50:
Not available.
Carcinogenicity:
6-Aminochrysene - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION


Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 40 Limited evidence of a carcinogenic effect.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 2642-98-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2642-98-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2642-98-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A


制备方法与用途

生物活性

6-氨基香子蓝(6-Aminochrysene)是一种芳香胺类化合物,可用于研究脾肿大、骨髓性白血病和乳腺癌。

体外研究

6-氨基香子蓝抑制了大鼠肝微粒体中对苯二胺的羟基化、p-硝基苯甲醇的0脱甲基化以及氨基吡啶的N-脱甲基化。在大鼠预先给予6-氨基香子蓝处理后,其N-脱甲基化在体外显著减少,而羟基化和0脱甲基化则明显增加。

体内研究

6-氨基香子蓝是一种多种实体瘤生长的抑制剂,在体内对人类乳腺癌具有抗癌作用。长期局部皮肤涂抹6-氨基香子蓝后,小鼠在3个月后会发展出良性皮肤肿瘤,7个月后会发展为皮肤恶性肿瘤。雌性小鼠比雄性早出现反应。当将6-氨基香子蓝涂在腹部而不是背部时,皮肤肿瘤的诱导更为迅速。通过皮肤涂抹后的尿液排泄量大约是口服给药的两倍。

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:
    参考文献:
    名称:
    THE ORIENTATION OF CHRYSENE1
    摘要:
    DOI:
    10.1021/jo01212a008
  • 作为产物:
    描述:
    在 hydrazine hydrate 、 palladium 10% on activated carbon 、 硝酸溶剂黄146 作用下, 以 四氢呋喃乙醇氯仿 为溶剂, 反应 31.0h, 生成 7-胺基去乙酰氧基头胞烷酸
    参考文献:
    名称:
    䓛基氮杂[7]螺烯类化合物、制备方法及应用
    摘要:
    本发明提供了一种基氮杂[7]螺烯类化合物、制备方法及应用。本发明的基氮杂[7]螺烯类化合物可以作为空穴传输材料,且其空穴迀移率高。实验结果表明,采用本发明制备的基氮杂[7]螺烯类化合物作为空穴传输层制备的钙钛矿太阳能电池器件的能量转换效率可高达
    公开号:
    CN113801057B
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文献信息

  • Polycyclic aromatic compounds as anticancer agents: Synthesis and biological evaluation of some chrysene derivatives
    作者:Frederick F. Becker、Bimal K. Banik
    DOI:10.1016/s0960-894x(98)00520-4
    日期:1998.10
    Synthesis and biological evaluation of new chrysene derivatives aimed at the development of anticancer agents were carried out.
    旨在开发抗癌药物的新的菊衍生物的合成和生物学评价。
  • [EN] COMPLEXES OF N-HETEROCYCLIC CARBENES FOR TRANSITION METAL CATALYSIS<br/>[FR] COMPLEXES DE CARBÈNES N-HÉTÉROCYCLIQUES POUR LA CATALYSE PAR DES MÉTAUX DE TRANSITION
    申请人:UNIV RUTGERS
    公开号:WO2021142289A1
    公开(公告)日:2021-07-15
    Described herein is a new class of highly active Pd(II)-NHC complexes bearing anilines as throw-away ligands. These catalysts are well-defined, air- and moisture-stable and can be easily purified by chromatographic techniques. High activity and generality has been exemplified in the Suzuki-Miyaura cross-coupling by C-N, C-O and C-Cl cleavage. Facile syntheses of these catalysts is also described.
    本文描述了一类新型的高活性Pd(II)-NHC络合物,其带有苯胺作为一次性配体。这些催化剂具有明确定义,耐空气和湿气,可以通过色谱技术轻松纯化。在Suzuki-Miyaura交叉偶联反应中,通过C-N,C-O和C-Cl断裂展示了高活性和广泛性。这些催化剂的简便合成也被描述了。
  • Use of metabolic phenotyping in individualized treatment with amonafide
    申请人:McGill University
    公开号:US20030190671A1
    公开(公告)日:2003-10-09
    The invention relates to the individualization of therapy on the basis of a phenotypic profile of an individual. More specifically, the present invention relates to the use of metabolic phenotyping for the individualization of treatment with the drug, amonafide.
    该发明涉及根据个体的表型特征个性化治疗。更具体地说,本发明涉及利用代谢表型来个性化阿莫那非德药物治疗。
  • Multiple determinants for metabolic phenotypes
    申请人:——
    公开号:US20030091975A1
    公开(公告)日:2003-05-15
    The invention relates to the determination of multiple phenotypic determinants for human drug metabolizing enzymes. More specifically, the present invention relates to the characterization of metabolic phenotypes based on phenotypic determinants and applications and uses thereof.
    这项发明涉及确定人类药物代谢酶的多个表型决定因素。更具体地说,本发明涉及基于表型决定因素对代谢表型进行表征以及其应用和用途。
  • Synthesis of monosubstituted thioureas by vapour digestion and mechanochemical amination of thiocarbamoyl benzotriazoles
    作者:Mateja Đud、Oxana V. Magdysyuk、Davor Margetić、Vjekoslav Štrukil
    DOI:10.1039/c6gc00089d
    日期:——
    Thiocarbamoyl benzotriazoles, as safe and easy-to-handle isothiocyanate equivalents, were quantitatively converted to N-monosubstituted thioureas by vapour digestion synthesis in ammonia atmosphere. This simple, but timely process provided a synthetic platform...
    通过安全的氨气蒸气消化合成法,将硫代氨基甲酰基苯并三唑作为安全,易处理的异硫氰酸酯等同物,定量地转化为N-单取代的硫脲。这个简单但及时的过程提供了一个综合平台...
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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mass
cnmr
ir
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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