摩熵化学
数据库官网
小程序
打开微信扫一扫
首页 分子通 化学资讯 化学百科 反应查询 关于我们
请输入关键词

三亚胺醌 | 68-76-8

中文名称
三亚胺醌
中文别名
2-氯-3-甲基吡啶;2-氯-3-甲基吡啶, 98+%
英文名称
triaziquone
英文别名
Oncovedex;trenimon;tris-aziridin-1-yl-[1,4]benzoquinone;Tris-aziridin-1-yl-[1,4]benzochinon;2.3.5-Tris-aziridino-benzo-1.4-chinon;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
三亚胺醌化学式
CAS
68-76-8
化学式
C12H13N3O2
mdl
——
分子量
231.254
InChiKey
PXSOHRWMIRDKMP-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:
    162.5-163°
  • 沸点:
    373.33°C (rough estimate)
  • 密度:
    1.1818 (rough estimate)
  • 物理描述:
    Triaziquone appears as purple needle-like crystals. (NTP, 1992)
  • 颜色/状态:
    Purple needles crystals from ethyl acetate
  • 溶解度:
    In water, 1.1X10+5 mg/L at 25 °C /Estimated/
  • 蒸汽压力:
    3.4X10-6 mm Hg at 25 °C /Estimated/
  • 分解:
    When heated to decomposition it emits toxic fumes of /nitrogen oxide/.
  • 解离常数:
    pKa = 1.6 /Estimated/

计算性质

  • 辛醇/水分配系数(LogP):
    -0.1
  • 重原子数:
    17
  • 可旋转键数:
    3
  • 环数:
    4.0
  • sp3杂化的碳原子比例:
    0.5
  • 拓扑面积:
    43.2
  • 氢给体数:
    0
  • 氢受体数:
    5

ADMET

毒理性
  • 致癌性证据
没有关于人类的数据。动物致癌性的证据有限。对人类致癌风险的总体评估为第3组:该物质对人类致癌性无法分类。/来自表格/
No data are available in humans. Limited evidence of carcinogenicity in animals. Overall summary evaluation of carcinogenic risk to humans is Group 3: The agent is not classifiable as to its carcinogenicity to humans. /From table/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
基本治疗:建立专利气道。如有必要,进行吸痰。观察呼吸不足的迹象,如有需要,协助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。监测肺水肿,如有必要进行治疗……。监测休克,如有必要进行治疗……。预见并处理癫痫发作……。对于眼睛污染,立即用水冲洗眼睛。在运输过程中,用生理盐水连续冲洗每只眼睛……。不要使用催吐剂。对于摄入,如果患者能吞咽、有强烈的干呕反射且不流口水,则用水冲洗口腔,并给予5毫升/千克,最多200毫升的水进行稀释……。在去污后,用干燥的无菌敷料覆盖皮肤烧伤……。/毒药A和B/
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 解毒与急救
高级治疗:对于无意识、严重肺水肿或呼吸停止的患者,考虑进行口咽或鼻咽气管插管以控制气道。使用气囊面罩装置的正压通气技术可能有益。监测心率和必要时治疗心律失常。 ... 开始静脉输液,使用D5W/SRP:“保持开放”,最低流量/。如果出现低血容量的迹象,使用乳酸钠林格氏液。注意液体过载的迹象。考虑使用药物治疗肺水肿。对于伴有低血容量迹象的低血压,谨慎给予液体。注意液体过载的迹象。用地西泮(安定)治疗癫痫。使用丙美卡因氢氯化物协助眼部冲洗。/毒药A和B/
Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 人类毒性摘录
/病例报告/ 三名患者,一名患有转移到肺的结肠腺癌,一名患有转移到淋巴结的乳腺癌,一名患有未转移的支气管鳞状细胞癌,分别接受了三氮唑酮治疗52、17和42个月。在一例中,还给予了雄激素。所有三例中都出现了白细胞减少,并且在治疗结束后的10个月至4年半后进行尸检时,在骨髓、脾和淋巴结中发现了描述为“肿瘤性网状细胞增生”的非典型网状细胞生长。一例肌肉瘤接受三氮唑酮治疗一年半后,随后发生了单核细胞白血病;期间也进行了一段时间的放射治疗。
/CASE REPORTS/ Three patients, one with an adenocarcinoma of the colon with metastases to the lung, one with a mammary carcinoma with metastases to the lymph nodes and one with a squamous-cell carcinoma of the bronchus without metastases, were treated with triaziquone for 52, 17 and 42 months, respectively. In one case androgens were given also. Leucopenia was evident in all three cases, and at autopsy, 10 months to 4 and one-half years after the end of treatment, atypical reticulum-cell growths described as "neoplastic reticulosis" were found in the bone marrow, spleen and lymph nodes. Treatment of a myosarcoma with triaziquone for one and one-half years was associated with the later occurrence of a monocytic leukemia; a course of radiation had been given also.
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 非人类毒性摘录
实验室动物:急性暴露/ T(1;13)70H/+雄性小鼠用羟基脲(HU)和Trenimon(T)处理。... HU和T在精子生成线上产生大间隙。分析了间隙之间的存活种群在减数分裂I和II期的状态。通过放射自显影,我们发现与未经处理的T70H/+雄性相比,从静止初级精母细胞(RPS)到减数分裂I和II期的发展明显延迟。此外,我们还发现由于所施加的处理,减数分裂I(MI)期的交叉频率增加,以及减数分裂I后期非分离频率降低。
/LABORATORY ANIMALS: Acute Exposure/ T(1;13)70H/+ male mice were treated with hydroxyurea (HU) and Trenimon (T). ... HU and T produce large gaps in the spermatogenic line. The surviving population between the gaps was analysed at diakinesis--metaphase I and metaphase II. We found by autoradiography a considerable retardation of the development from resting primary spermatocytes (RPS) to metaphase I and II as compared to untreated T70H/+ males. Furthermore we found increased chiasma frequencies in diakinesis--metaphase I (MI) and reduced nondisjunction frequencies at anaphse I as a result of the treatments applied.
来源:Hazardous Substances Data Bank (HSDB)

安全信息

  • 危险等级:
    6.1(a)
  • 包装等级:
    II
  • 危险类别:
    6.1(a)
  • 危险品运输编号:
    UN 3249

SDS

SDS:4f7dccf5a66699ba38d44cfa23a9334e
查看

制备方法与用途

Trenimon是一种具有抗癌作用的化合物,它通过诱导点突变、染色体突变、姐妹染色单体交换、重组现象以及噬菌体诱导,在多种生物中展现出诱变作用。因此,Trenimon在癌症研究领域得到了广泛应用。[1][2][3][4]

反应信息

点击查看最新优质反应信息

文献信息

  • [EN] BENZAMIDE OR BENZAMINE COMPOUNDS USEFUL AS ANTICANCER AGENTS FOR THE TREATMENT OF HUMAN CANCERS<br/>[FR] COMPOSÉS BENZAMIDE OU BENZAMINE À UTILISER EN TANT QU'ANTICANCÉREUX POUR LE TRAITEMENT DE CANCERS HUMAINS
    申请人:UNIV TEXAS
    公开号:WO2017007634A1
    公开(公告)日:2017-01-12
    The described invention provides small molecule anti-cancer compounds for treating tumors that respond to cholesterol biosynthesis inhibition. The compounds selectively inhibit the cholesterol biosynthetic pathway in tumor-derived cancer cells, but do not affect normally dividing cells.
    所描述的发明提供了用于治疗对胆固醇生物合成抑制作出反应的肿瘤的小分子抗癌化合物。这些化合物选择性地抑制肿瘤来源的癌细胞中的胆固醇生物合成途径,但不影响正常分裂的细胞。
  • [EN] SULFINYLPYRIDINES AND THEIR USE IN THE TREATMENT OF CANCER<br/>[FR] SULFINYLPYRIDINES ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
    申请人:OBLIQUE THERAPEUTICS AB
    公开号:WO2018146468A1
    公开(公告)日:2018-08-16
    There is provided compounds of formula I (I) or pharmaceutically-acceptable salts thereof, wherein L, R1, R2, R3, R4 and n have meanings provided in the description, which compounds are useful in the treatment of cancers.
    提供了式I(I)的化合物或其药用盐,其中L、R1、R2、R3、R4和n的含义如描述中所提供,这些化合物在治疗癌症方面是有用的。
  • [EN] QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS<br/>[FR] COMPOSÉS QUINUCLIDINE EN TANT QUE LIGANDS DU RÉCEPTEUR NICOTINIQUE ALPHA-7 DE L'ACÉTYLCHOLINE
    申请人:BRISTOL MYERS SQUIBB CO
    公开号:WO2016073407A1
    公开(公告)日:2016-05-12
    There are disclosed a series of quinuclidines having the Formula (I). which bind to the nicotinic α7 receptor and may be useful for the treatment of disorders of the central nervous system.
    揭示了一系列具有化学式(I)的喹诺啉类化合物,它们与尼古丁型α7受体结合,可能对中枢神经系统疾病的治疗有用。
  • AKT INACTIVATION BY TOCOPHERYL DERIVATIVES
    申请人:Chen Ching-Shih
    公开号:US20140031388A1
    公开(公告)日:2014-01-30
    Anticancer compounds according to formula I are described herein. wherein R 1 , R 2 , R 3 and R 4 are selected from H, CH 3 , OH, SH, OCH 3 , NHR′, halogen, CF 3 , N-linked pyrrolidine, and SO 2 NHR′, or any combination thereof; R 5 is an alkyl, alkenyl, or alkaryl group including from 4 to 11 carbons, X is selected from CH 2 , CHOH, C═O, S═O, O═S═O, and an oxetane ring, Y is selected from CH 2 , O, and NH, and R′ is a H, aryl, or a lower alkyl group, or pharmaceutically acceptable salts thereof. The compounds have been shown to facilitate site-specific dephosphorylation of Akt at Ser-473, thereby inactivating Akt and decreasing dysregulation of Akt signaling that can occur in cancer cells.
    根据公式 I,这里描述的抗癌化合物。其中 R1、R2、R3 和 R4 从 H、CH3、OH、SH、OCH3、NHR′、卤素、CF3、N-连接吡咯烷和SO2NHR′ 中选择,或其任意组合;R5 是包括 4 到 11 个碳的烷基、烯基或烷基芳基基团,X 从 CH2、CHOH、C═O、S═O、O═S═O 和氧杂环戒中选择,Y 从 CH2、O 和 NH 中选择,R′ 是 H、芳基或较低烷基基团,或其药用可接受盐。这些化合物已被证明有助于在 Ser-473 处促进 Akt 的位点特异性去磷酸化,从而使 Akt 失活,并减少癌细胞中可能发生的 Akt 信号传导失调。
  • SUBSTITUTED ISOXAZOLES
    申请人:Buettelmann Bernd
    公开号:US20100256127A1
    公开(公告)日:2010-10-07
    The present invention is concerned with novel hydroxy-methyl isoxazole derivatives of formula I wherein R 1 , R 2 and R 3 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as pharmaceuticals.
    本发明涉及一种新型的羟甲基异噁唑衍生物,其化学式为I,其中R1、R2和R3如本文所述,以及其药学上可接受的盐和酯。本发明的活性化合物具有对GABA A α5受体的亲和力和选择性。此外,本发明涉及制备化学式I的活性化合物、含有它们的药物组合物以及它们作为药物的用途。
查看更多

表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
查看更多图谱数据,请前往“摩熵化学”平台
mass
查看更多图谱数据,请前往“摩熵化学”平台
查看更多图谱数据,请前往“摩熵化学”平台
查看更多图谱数据,请前往“摩熵化学”平台
  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
查看更多图谱数据,请前往“摩熵化学”平台
Assign
Shift(ppm)
查看更多图谱数据,请前往“摩熵化学”平台
测试频率
样品用量
溶剂
溶剂用量
查看更多图谱数据,请前往“摩熵化学”平台