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4,6-二氯-5-嘧啶甲醛 | 5305-40-8

中文名称
4,6-二氯-5-嘧啶甲醛
中文别名
4,6-二氯吡啶-5-甲醛;4,6-二氯嘧啶-5-甲醛
英文名称
2,6-dichloro-pyrimidine carbaldehyde
英文别名
4,6-dichloropyrimidine-5-carbaldehyde;4,6-dichloro-5-pyrimidinecarbaldehyde;4,6-dichloropyrimidine-5-carboxaldehyde;4,6-dichloro-5-pyrimidinecarboxaldehyde
4,6-二氯-5-嘧啶甲醛化学式
CAS
5305-40-8
化学式
C5H2Cl2N2O
mdl
MFCD02257701
分子量
176.99
InChiKey
XQSJHQXYQAUDFC-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:
    66-71 °C
  • 沸点:
    92-93 °C(Press: 0.05 Torr)
  • 密度:
    1.588±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.6
  • 重原子数:
    10
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    42.8
  • 氢给体数:
    0
  • 氢受体数:
    3

安全信息

  • 危险等级:
    IRRITANT
  • 危险品标志:
    Xn,Xi
  • 安全说明:
    S26,S36,S36/37
  • 危险类别码:
    R36/37/38
  • WGK Germany:
    3
  • 海关编码:
    2933599090
  • 危险品运输编号:
    NONH for all modes of transport
  • 危险性防范说明:
    P280,P305+P351+P338
  • 危险性描述:
    H302,H315,H317,H319
  • 储存条件:
    2-8°C

SDS

SDS:ebd9baf4c79384392013cf8fb36aac19
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 4,6-Dichloro-5-pyrimidinecarbaldehyde
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H317: May cause an allergic skin reaction
H319: Causes serious eye irritation
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

Section 3. Composition/information on ingredients.
Ingredient name: 4,6-Dichloro-5-pyrimidinecarbaldehyde
CAS number: 5305-40-8

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.
Storage: Store in closed vessels, refrigerated.

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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H2Cl2N2O
Molecular weight: 177.0

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, hydrogen chloride.

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

制备方法与用途

4,6-二-5-嘧啶甲醛主要用于医药、有机及材料的中间体。

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
    • 2

反应信息

  • 作为反应物:
    描述:
    参考文献:
    名称:
    JAK抑制剂的中间体及其制备方法
    摘要:
    本发明涉及一种JAK抑制剂鲁索利替尼新型关键中间体及其制备方法,该中间体化学名称为(R)‑3‑(4‑硼酸‑1H‑吡唑‑1‑基)‑3‑环戊丙腈。本发明为制备鲁索利替尼提供了新的路线,该路线的各步反应均具有较高收率,反应总收率高,所得产品纯度好,反应的后处理简单,无需柱层析;且采用该路线,所需要的原料或用到的催化剂等物质都比较容易得到,与现有技术比,本发明方法更经济、更适于工业化生产。
    公开号:
    CN107759623B
  • 作为产物:
    描述:
    参考文献:
    名称:
    PROCESS AND INTERMEDIATES FOR PREPARING A JAK1 INHIBITOR
    摘要:
    本发明涉及制备伊他西替尼或其盐的工艺,以及与之相关的合成中间体。
    公开号:
    US20220056034A1
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文献信息

  • 具有Akt抑制活性的取代嘧啶类衍生物及其制 备方法与应用
    申请人:山东大学
    公开号:CN106045918B
    公开(公告)日:2019-02-01
    本发明涉及一种新的具有Akt抑制活性的取代嘧啶类衍生物、它们的制备方法以及包括它们和它们盐的药物组合物,以及所述取代嘧啶类衍生物和它们的盐在制备用于预防和/或治疗肿瘤的药物中的用途。该化合物的结构式为式(I)或式(II)所示:本发明的化合物结构新颖,对Akt的抑制活性效果突出,安全性高,制备成本低廉,在制备治疗抗肿瘤的药物中具有很好的应用前景。
  • 一种1H-吡唑并[3,4-d]嘧啶类化合物及其制 备方法和应用
    申请人:南方医科大学
    公开号:CN107383014B
    公开(公告)日:2019-04-30
    本发明公开了一种1H‑吡唑并[3,4‑d]嘧啶类化合物及其制备方法和应用。一种1H‑吡唑并[3,4‑d]嘧啶类化合物,其结构通式为:同时也公开了一种1H‑吡唑并[3,4‑d]嘧啶类化合物的制备方法,以及该化合物在制备蛋白激酶活性异常相关疾病的药物中的应用。本发明开发出一种结构新颖,具有显著抗肿瘤活性的1H‑吡唑并[3,4‑d]嘧啶类化合物,该化合物可以作为BRAF/VEGFR‑2激酶的双靶点抑制剂,在治疗因蛋白激酶活性异常所引起的疾病方面有良好的效果和广阔的应用前景。
  • Design, synthesis, biological evaluation and molecular modeling of novel 1H-pyrazolo[3,4-d]pyrimidine derivatives as BRAFV600E and VEGFR-2 dual inhibitors
    作者:Yuanyuan Wang、Shanhe Wan、Zhonghuang Li、Yu Fu、Guangfa Wang、Jiajie Zhang、Xiaoyun Wu
    DOI:10.1016/j.ejmech.2018.05.054
    日期:2018.7
    Aiming to explore novel BRAFV600E and VEGFR-2 dual inhibitors, a series of 1H-pyrazolo[3,4-d]pyrimidine derivatives were designed, synthesized and biologically evaluated in this study. Most of the synthesized 1H-pyrazolo[3,4-d]pyrimidine compounds displayed moderate to high potent activity in both enzymatic and cellular proliferation assays. Among these compounds, 9e, 9g, 9m and 9u showed remarkably
    为了探索新型的BRAF V600E和VEGFR-2双重抑制剂,在本研究中设计,合成了一系列1 H-吡唑并[3,4-d]嘧啶生物。在酶促和细胞增殖试验中,大多数合成的1 H-吡唑并[3,4-d]嘧啶化合物均显示中等至高强度的活性。在这些化合物中,与阳性对照索拉非尼相比,9e,9g,9m和9u表现出对BRAF V600E和VEGFR-2激酶的显着高抑制活性。特别地,化合物9u还显示出对BRAF的有效抗增殖活性表达V600E的A375(IC 50  = 1.74μM)和H-29(IC 50  = 6.92μM)以及表达VEGFR-2的HUVEC(IC 50  = 5.89μM),也可与索拉非尼媲美。此外,激酶选择性谱显示9u对野生型BRAF和15种其他测试的蛋白激酶几乎没有或没有明显的抑制活性。流式细胞仪分析表明,化合物9u主要在G 0 / G 1期阻滞了A375和HUVEC细胞系,并具有浓度
  • Design, synthesis and biological evaluation of 4-aminopyrimidine-5-cabaldehyde oximes as dual inhibitors of c-Met and VEGFR-2
    作者:Hao Qiang、Weijie Gu、DanDan Huang、Wei Shi、Qianqian Qiu、Yuxuan Dai、Wenlong Huang、Hai Qian
    DOI:10.1016/j.bmc.2016.03.061
    日期:2016.8
    various human cancers. Therefore, inhibiting both HGF/c-Met and VEGF/VEGFR signaling may provide a novel and effective therapeutic approach for treating patients with abroad spectrum of tumors. Toward this goal, we designed and synthesized a series of derivatives bearing 4-aminopyrimidine-5-cabaldehyde oxime scaffold as potent dual inhibitors of c-Met and VEGFR-2. The cell proliferation assay in vitro
    c-Met / HGF和VEGFR-2 / VEGF的协同作用导致肿瘤血管生成的发展和各种人类癌症的进展。因此,同时抑制HGF / c-Met和VEGF / VEGFR信号传导可能为治疗国外肿瘤患者提供一种新颖有效的治疗方法。为了实现这个目标,我们设计并合成了一系列带有4-氨基嘧啶-5-多聚甲醛支架的衍生物,它们是c-Met和VEGFR-2的有效双重抑制剂。体外细胞增殖试验表明,大多数目标化合物对c-Met和VEGFR-2均具有抑制作用,IC 50值在纳摩尔范围内,尤其是化合物14i,18a和18b。根据进一步的体外酶分析,化合物18a被认为是最有效的化合物,其c-Met和VEGFR-2的IC 50分别为210 nM和170 nM。之后,我们将化合物10和18a与c-Met和VEGFR-2蛋白对接,并解释了这些类似物的SAR。所有结果表明,18a是c-Met和VEGFR-2的双重抑制剂,具有广阔的发展前景。
  • BICYCLIC NITROGENATED HETEROCYCLIC COMPOUND
    申请人:MITSUBISHI TANABE PHARMA CORPORATION
    公开号:US20190185479A1
    公开(公告)日:2019-06-20
    The present invention provides: a novel use of a specific bicyclic nitrogen-containing heterocyclic compound as a PDE7 inhibitor; a novel bicyclic nitrogen-containing heterocyclic compound having a PDE7 inhibitory effect, a method for producing the compound, a use of the compound, and a pharmaceutical composition containing the PDE7 inhibitor or the compound; and others. More specifically, the present invention provides a PDE7 inhibitor containing the compound represented by the formula (I): [wherein the symbols have the same meanings as those described in the description] or a pharmaceutically acceptable salt thereof as an active ingredient.
    本发明提供了:一种将特定的双环氮杂环化合物用作PDE7抑制剂的新用途;具有PDE7抑制作用的新型双环氮杂环化合物,一种制备该化合物的方法,该化合物的用途,以及含有PDE7抑制剂或该化合物的药物组合物;等等。更具体地,本发明提供了一种包含由下式(I)表示的化合物的PDE7抑制剂: [其中符号的含义与描述中所述的相同]或其药学上可接受的盐作为活性成分。
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