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吡啶并[2,3-d]吡嗪-5,8-二醇 | 4430-77-7

中文名称
吡啶并[2,3-d]吡嗪-5,8-二醇
中文别名
6,7-二氢吡啶并[2,3-D]哒嗪-5,8-二酮;6,7-二氢-吡啶并[2,3-d]吡嗪-5,8-二酮;6,7-二氢吡啶并[2,3-d]哒嗪-5,8-二酮
英文名称
pyrido[2,3-d]pyridazine-5,8(6H,7H)dione
英文别名
6,7-dihydropyrido[2,3-d]pyridazine-5,8-dione;6,7-dihydropyrido<2,3-d>pyridazine-5,8-dione
吡啶并[2,3-d]吡嗪-5,8-二醇化学式
CAS
4430-77-7
化学式
C7H5N3O2
mdl
——
分子量
163.136
InChiKey
DKOROYSYZIOJRG-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:
    310 °C (decomp)
  • 密度:
    1.424±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    -0.3
  • 重原子数:
    12
  • 可旋转键数:
    0
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    71.1
  • 氢给体数:
    2
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2933990090

SDS

SDS:01a192c61d326746e5a7fa8def612ef0
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 6,7-Dihydro-pyrido[2,3-d]pyridazine-5,8-dione
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 6,7-Dihydro-pyrido[2,3-d]pyridazine-5,8-dione
CAS number: 4430-77-7

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5N3O2
Molecular weight: 163.1

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    —— 1,8-dihydroxypyrido[2,3-d]pyridazin-5-one 89663-08-1 C7H5N3O3 179.135
    —— 8-hydroxy-6-(3-oxobutyl)-pyrido[2,3-d]pyridazin-5(6H)-one 18691-63-9 C11H11N3O3 233.227

反应信息

  • 作为反应物:
    描述:
    吡啶并[2,3-d]吡嗪-5,8-二醇双氧水溶剂黄146 作用下, 反应 9.0h, 生成 氧烟酸
    参考文献:
    名称:
    Paul, D. Brenton, Australian Journal of Chemistry, 1984, vol. 37, # 1, p. 87 - 94
    摘要:
    DOI:
  • 作为产物:
    描述:
    2,3-pyridinedicarboxylic acid chloride盐酸肼 作用下, 以 为溶剂, 反应 24.0h, 以55.5%的产率得到吡啶并[2,3-d]吡嗪-5,8-二醇
    参考文献:
    名称:
    一系列具有3-D超分子网络的单核镧系元素络合物:用于感测客体分子的合成,表征和发光性质†
    摘要:
    一系列新的四个同构单核镧系元素配合物Ln(HPDH)3(H 2 O)3 ·H 2 O(Ln = Sm(III)1,Eu(III)2,Tb(III)3和Dy(III)4; H 2 PDH = 6,7-二氢吡啶(2,3- d)哒嗪-5,8-二酮)并通过红外,元素分析,XRD和TG-DTA方法进行了表征。配合物1和3的单晶X射线衍射分析揭示单核离散复合物通过氢键和偏移堆积(-H⋯π)相互作用形成3-D超分子网络。标题配合物的光致发光研究表明,天线配体(H 2 PDH)对相关的镧系元素阳离子具有光致发光潜能。部分脱水的复合物Tb(HPDH)3(H 2 O)3 3a的基于发光的传感能力已经研究了针对小溶剂分子的可重复使用性。发现异丙醇是优异的敏化剂,而四氢呋喃是高度猝灭的溶剂,对光致发光强度具有一级行为。发现质子溶剂的光致发光强度随介电常数和归一化Dimroth-Reichardt E T参数值的增
    DOI:
    10.1039/c3pp50346a
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文献信息

  • KRAS G12C INHIBITORS AND METHODS OF USING THE SAME
    申请人:AMGEN INC.
    公开号:US20180177767A1
    公开(公告)日:2018-06-28
    Provided herein are KRAS G12C inhibitors, composition of the same, and methods of using the same. These inhibitors are useful for treating a number of disorders, including pancreatic, colorectal, and lung cancers.
    本文提供了KRAS G12C抑制剂,其组成,以及使用方法。这些抑制剂对治疗多种疾病有用,包括胰腺癌、结直肠癌和肺癌。
  • Novel pyrazoles and pyrazolo[1,2- a ]pyridazines as selective COX-2 inhibitors; Ultrasound-assisted synthesis, biological evaluation, and DFT calculations
    作者:Nagat Ghareb、Hosam A. Elshihawy、Mohamed M. Abdel-Daim、Mohamed A. Helal
    DOI:10.1016/j.bmcl.2017.04.020
    日期:2017.6
    devoid of ulcerogenic activity. Herein, we report the design and synthesis of a series of pyrazoles and pyrazolo[1,2-a]pyridazines with selective COX-2 inhibitory activity and in vivo anti-inflammatory effect. Both series were accessed through acid-catalyzed ultrasound-assisted reactions. The most active compounds in this study are two novel molecules, 11 and 16, showing promising selectivity and decent
    COX-2是一种介导炎症反应的诱导酶。COX-2的选择性靶向可用于开发无溃疡活性的抗炎药。在这里,我们报告设计和合成一系列具有选择性COX-2抑制活性和体内抗炎作用的吡唑和吡唑并[1,2-a]哒嗪。通过酸催化的超声辅助反应可以访问两个系列。这项研究中活性最高的化合物是两个新分子11和16,分别显示出有希望的选择性和16.50和20.1nM的适度IC50。这些化合物也停靠在COX-2酶的晶体结构(PDB ID:3LN1)中,以了解其结合方式。最后,使用DFT方法计算了化合物11和塞来昔布的Mulliken电荷和静电表面电势,以深入了解该化合物活性的分子决定因素。这些结果可能导致开发具有改进的选择性的新型COX-2抑制剂。
  • [EN] ANNELATED PYRIDAZINES FOR THE TREATMENT OF TUMORS DRIVEN BY INAPPROPRIATE HEDGEHOG SIGNALLING<br/>[FR] PYRIDAZINES ANNELÉES DESTINÉES AU TRAITEMENT DE TUMEURS INDUITES PAR UNE SIGNALISATION HEDGEHOG INADAPTÉE
    申请人:AMGEN INC
    公开号:WO2009035568A1
    公开(公告)日:2009-03-19
    The present invention relates generally to compounds represented in Formula (I), pharmaceutical compositions comprising them and methods of treating of diseases or disorders such as cancer.
    本发明一般涉及在式(I)中表示的化合物,包括它们的药物组合物以及治疗疾病或疾病如癌症的方法。
  • Design, Synthesis of 6-Substituted-pyrido[3,2-d]pyridazine Derivatives with Anticonvulsant Activity
    作者:Zheng-Qi Dong、Xiao-Mei Liu、Cheng-Xi Wei、Zhe-Shan Quan
    DOI:10.2174/1573406411666150313152925
    日期:2015.7.24
    Aim to find new compounds with stronger anticonvulsant activity and lower neurotoxicity, a novel series of 6-substituted-pyrido[3,2-d]pyridazine derivatives was synthesized using furo[3,4-b]pyridine-5,7-dione as the starting material. We evaluated their anticonvulsant activity and neurotoxicity using by maximal electroshock (MES) and rotarod neurotoxicity (TOX) tests. The results showed that N-m-chlorophenyl-[1
    为了寻找具有更强抗惊厥活性和较低神经毒性的新化合物,以呋喃[3,4-b]吡啶-5,7-二酮为原料合成了一系列新的6-取代-吡啶并[3,2-d]哒嗪衍生物。起始材料。我们通过最大电击(MES)和轮状神经毒性(TOX)测试评估了它们的抗惊厥活性和神经毒性。结果表明,Nm-氯苯基-[1,2,4]三唑-[4,3-b]-吡啶[3,2-d]哒嗪-6-胺(3)是最有效的抗惊厥药,ED 50值为13.6 mg / kg和保护指数(PI = TD50 / ED 50)在MES测试中为7.2。化合物Nm-氯苯基四三唑[5,1-b]-吡啶[3,2-d]哒嗪-6-胺(19)在最大电击试验中表现出显着的抗惊厥活性,PI值为13.4,比市售的卡马西平更安全。
  • 1,2,3,4-四氢酞嗪类化合物的合成及工艺方法
    申请人:韶远科技(上海)有限公司
    公开号:CN103864696B
    公开(公告)日:2016-04-20
    本发明提供了一类关于1,2,3,4-四氢酞嗪类化合物用于杀菌剂和抗HIV等新型药物的中间体的合成及工艺方法。利用便宜和易得的各类邻二甲酸或邻二甲酸酐为原料,经过二步反应,得到1,2,3,4-四氢酞嗪类化合物。本方法原料易得,成本低,反应简单,易于控制,处理简单,并且可以找到大量的工业副产品酰肼直接作为第二步原料并且易于放大,本发明为经济方便而且以工业副产品为原料进行再利用为绿色化工提供了一条切实可行的进行1,2,3,4-四氢酞嗪类化合物的合成生产及工艺方法。
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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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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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