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4,6-二碘嘧啶 | 19646-06-1

中文名称
4,6-二碘嘧啶
中文别名
——
英文名称
4,6-diiodopyrimidine
英文别名
——
4,6-二碘嘧啶化学式
CAS
19646-06-1
化学式
C4H2I2N2
mdl
——
分子量
331.882
InChiKey
LBVUFZJYMWUZIW-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

  • 沸点:
    333.9±22.0 °C(Predicted)
  • 密度:
    2.765±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.6
  • 重原子数:
    8
  • 可旋转键数:
    0
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    25.8
  • 氢给体数:
    0
  • 氢受体数:
    2

安全信息

  • 海关编码:
    2933599090
  • WGK Germany:
    3
  • 危险性防范说明:
    P261,P280,P301+P312,P302+P352,P305+P351+P338
  • 危险性描述:
    H302,H315,H320,H335

SDS

SDS:2805ec0531dfbb609bcc917592dff4e5
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 4,6-Diiodopyrimidine
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: 4,6-Diiodopyrimidine
CAS number: 19646-06-1

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, refrigerated.
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: C4H2I2N2
Molecular weight: 331.9

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 Iodide.

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

反应信息

  • 作为反应物:
    描述:
    4,6-二碘嘧啶ammonium hydroxide 作用下, 以 乙醇 为溶剂, 反应 36.0h, 以76%的产率得到4-氨基-6-碘嘧啶
    参考文献:
    名称:
    4-Amino-5-aryl-6-arylethynylpyrimidines: Structure–activity relationships of non-nucleoside adenosine kinase inhibitors
    摘要:
    A series of non-nucleoside adenosine kinase (AK) inhibitors is reported. These inhibitors originated from the modification of 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-ylamine (ABT-702). The identification of a linker that would approximate the spatial arrangement found between the pyrimidine ring and the aryl group at C(7) in ABT702 was a key element in this modification. A search of potential linkers led to the discovery of an acetylene moiety as a suitable scaffold. It was hypothesized that the aryl acetylenes, ABT-702, and adenosine bound to the active site of AK (closed form) in a similar manner with respect to the orientation of the heterocyclic base. Although potent acetylene analogs were discovered based on this assumption, an X-ray crystal structure of 5-(4-dimethylaminophenyl)-6-(6-morpholin-4-yipyridin-3-ylethynyl)pyrimidin-4-ylamine (16a) revealed a binding orientation contrary to adenosine. In addition, this compound bound tightly to a unique open conformation of AK. The structure-activity relationships and unique ligand orientation and protein conformation are discussed. (c) 2006 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2006.12.029
  • 作为产物:
    描述:
    4,6-二氯嘧啶氢碘酸 作用下, 以52%的产率得到4,6-二碘嘧啶
    参考文献:
    名称:
    双三脚体哒嗪和嘧啶衍生的配体的合成和配位化学:M2L和M2L2(M = Ni和Pd)配合物之间的结构相互作用和铁(ii)配合物的磁性
    摘要:
    三个桥接双三齿配体的配位化学,包括已知的化合物3,6-双(di-2-吡啶基甲基)哒嗪(1),其结构类似于1,4-双(di-2-吡啶基甲基)邻苯二嗪(2)和Fe II研究了两个嘧啶连接的化合物4,6-双(二-2-吡啶基甲基)嘧啶(3)和4,6-双(二-2-吡啶基氨基)嘧啶(4),Ni II和Pd II金属盐。从容易获得的起始原料通过一锅反应合成配体3和4。化合物3由二-2-吡啶基甲烷和4,6-二碘嘧啶合成四氢呋喃,产率为48%,而配体4是由二-2-吡啶胺与4,6-二氯嘧啶反应制备的,产率为27%。在合成4的过程中,仅以一个三齿结合位点获得另一种化合物4-氯-6-(二-2-吡啶基氨基)嘧啶(5),收率为30%。的反应1,3和4用的Fe II或Ni II盐,得到两种类型的复合物,无论是离散m 2 L或M 2大号2个组件。获得的Pd II复合物也被表征为离散M2 L复合物。通过NMR和IR光谱,微
    DOI:
    10.1071/ch09244
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文献信息

  • 5-Pyrimidylboronic acid and 2-methoxy-5-pyrimidylboronic acid: new heteroarylpyrimidine derivatives via Suzuki cross-coupling reactions
    作者:Nezire Saygili、Andrei S. Batsanov、Martin R. Bryce
    DOI:10.1039/b314624n
    日期:——
    5-Pyrimidylboronic acid 2 and 2-methoxy-5-pyrimidylboronic acid 4 have been synthesised by lithium-halogen exchange reactions on 5-bromopyrimidine and 2-methoxy-5-bromopyrimidine, respectively, followed by reaction with triisopropylborate. Suzuki cross-coupling reactions of 2 and 4 with heteroaryl halides [Na2CO3, Pd(PPh3)2Cl2, 1,4-dioxane, 95 °C] yield heteroarylpyrimidines (heteroaryl = thienyl, quinolyl and pyrimidyl). Two-fold reaction of 2 with 4,6-dichloropyrimidine 12 gave 4,6-bis(5-pyrimidyl)pyrimidine 8 (56% yield). Reaction of 4,6-dichloropyrimidine with 2-methoxy-5-pyridylboronic acid gave 4,6-bis(2-methoxy-5-pyridyl)pyrimidine 14 (84% yield). Conversion of 14 into 4,6-bis(2-chloro-5-pyridyl)pyrimidine 15 (63% yield) followed by two-fold Suzuki reaction with 4-tert-butylbenzeneboronic acid gave the penta-arylene derivative 4,6-bis[2-(4-tert-butyl)phenyl-5-pyridyl]pyrimidine 16 (16% yield). Analogous reaction of 12 with 2-methoxy-3-pyridylboronic acid 17 gave 4,6-bis(2-methoxy-3-pyridyl)pyrimidine 18 (64% yield). The X-ray crystal structures of compound 2·0.5H2O and compound 18 are reported. The two hydroxyl H atoms in 2 have the usual exo–endo orientation. However, unlike most arylboronic acids, molecule 2 does not form a centrosymmetric hydrogen-bonded dimer. In molecule 18, the pyridine rings form dihedral angles of 39.9° and 22.8° with the central pyrimidine ring.
    通过锂-卤交换反应分别在5-溴嘧啶和2-甲氧基-5-溴嘧啶上合成5-嘧啶基硼酸2和2-甲氧基-5-嘧啶基硼酸4,随后与三异丙基硼酸酯反应。2和4与杂环卤化物进行铃木交叉偶联反应(Na2CO3,Pd(PPh3)2Cl2,1,4-二恶烷,95°C)产生杂环嘧啶(杂环=噻吩基、喹啉基和嘧啶基)。2与4,6-二氯嘧啶12的双重反应得到4,6-双(5-嘧啶基)嘧啶8(产率56%)。4,6-二氯嘧啶与2-甲氧基-5-吡啶基硼酸的反应得到4,6-双(2-甲氧基-5-吡啶基)嘧啶14(产率84%)。将14转化为4,6-双(2-氯-5-吡啶基)嘧啶15(产率63%),然后与4-叔丁基苯硼酸进行双重Suzuki反应,得到五芳基衍生物4,6-双[2-(4-叔丁基)苯基-5-吡啶基]嘧啶16(产率16%)。类似地,12与2-甲氧基-3-吡啶基硼酸17反应得到4,6-双(2-甲氧基-3-吡啶基)嘧啶18(产率64%)。报告了化合物2·0.5H2O和化合物18的X射线晶体结构。2中的两个羟基H原子具有通常的外-内取向。然而,与大多数芳基硼酸不同,分子2没有形成中心对称氢键二聚体。在分子18中,吡啶环与中心嘧啶环形成39.9°和22.8°的二面角。
  • [EN] PYRIMIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIMIDINE
    申请人:IDORSIA PHARMACEUTICALS LTD
    公开号:WO2018210992A1
    公开(公告)日:2018-11-22
    The present invention relates to pyrimidine derivatives of formula (I) wherein (R1)n, R3, R4a, R5b, and Ar1 are as described in the description and their use in the treatment of cancer by modulating an immune response comprising a reactivation of the immune system in the tumor. The invention further relates to novel benzofurane and benzothiophene derivatives of formula (III) and their use as pharmaceuticals, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as modulators of the prostaglandin 2 receptors EP2 and/or EP4.
    本发明涉及式(I)的嘧啶衍生物,其中(R1)n,R3,R4a,R5b和Ar1如描述中所述,及其用于通过调节肿瘤中的免疫系统的再激活来治疗癌症的免疫应答。本发明进一步涉及新颖的苯并呋喃和苯并噻吩衍生物式(III)及其作为药物的使用,其制备方法,药用可接受的盐,以及作为药物的使用,包括含有式(I)的一个或多个化合物的药物组合物,尤其是它们作为前列腺素2受体EP2和/或EP4的调节剂的使用。
  • Novel Compounds
    申请人:Gottschling Dirk
    公开号:US20120088755A1
    公开(公告)日:2012-04-12
    The present invention relates to the new compounds of general formula I wherein A, U, V, X, Y, R 1 , R 2 and R 3 are defined as stated hereinafter, the tautomers, the isomers thereof, the diastereomers, the enantiomers, the hydrates, the mixtures and the salts thereof as well as the hydrates of the salts, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, medicaments containing these compounds, their use and processes for preparing them.
    本发明涉及一般式I的新化合物,其中A、U、V、X、Y、R1、R2和R3的定义如下所述,其互变异构体、异构体、二对映异构体、对映体、水合物、混合物及其盐以及该盐的水合物,特别是与无机或有机酸或碱形成的生理上可接受的盐,含有这些化合物的药物,它们的用途以及制备它们的方法。
  • Neutral bimetallic rhenium(I)-containing halogen and hydrogen bonding acyclic receptors for anion recognition
    作者:Thomas K. Mole、William E. Arter、Igor Marques、Vítor Félix、Paul D. Beer
    DOI:10.1016/j.jorganchem.2015.04.039
    日期:2015.9
    Neutral bimetallic rhenium(I) bis-triazole pyrimidine halogen bonding (XB) and hydrogen bonding (HB) acyclic anion receptors are prepared and 1H NMR titration investigations reveal the XB receptor exhibits significantly superior anion recognition behaviour.
    制备了中性双金属rh(I)双三唑嘧啶卤素键(XB)和氢键(HB)无环阴离子受体,1 H NMR滴定研究表明XB受体具有明显优越的阴离子识别性能。
  • Vanilloid receptor ligands and their use in treatments
    申请人:Bo Y. Yunxin
    公开号:US20060183745A1
    公开(公告)日:2006-08-17
    Compounds having the general structure and compositions containing them, for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, migraine, cluster headache, mixed-vascular and non-vascular syndromes, tension headache, general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, inflammatory pain and associated hyperalgesia and allodynia, neuropathic pain and associated hyperalgesia and allodynia, diabetic neuropathy pain, causalgia, sympathetically maintained pain, deafferentation syndromes, asthma, epithelial tissue damage or dysfunction, herpes simplex, disturbances of visceral motility at respiratory, genitourinary, gastrointestinal or vascular regions, wounds, burns, allergic skin reactions, pruritus, vitiligo, general gastrointestinal disorders, gastric ulceration, duodenal ulcers, diarrhea, gastric lesions induced by necrotising agents, hair growth, vasomotor or allergic rhinitis, bronchial disorders or bladder disorders.
    具有一般结构的化合物及其组合物,用于治疗急性、炎症性和神经性疼痛、牙痛、普通头痛、偏头痛、集群头痛、混合血管和非血管综合征、紧张性头痛、一般炎症、关节炎、风湿病、骨关节炎、炎性肠道疾病、炎性眼部疾病、炎性或不稳定膀胱疾病、牛皮癣、伴有炎症成分的皮肤疾病、慢性炎症症状、炎症性疼痛及相关的过敏性疼痛和触痛、神经性疼痛及相关的过敏性疼痛和触痛、糖尿病性神经病痛、烧伤性神经痛、交感神经维持性疼痛、去神经综合征、哮喘、上皮组织损伤或功能障碍、单纯疱疹、呼吸、泌尿、消化或血管区域内脏运动障碍、伤口、烧伤、过敏性皮肤反应、瘙痒、白癜风、一般胃肠道疾病、胃溃疡、十二指肠溃疡、腹泻、坏死性剂引起的胃病变、毛发生长、血管运动性或过敏性鼻炎、支气管疾病或膀胱疾病。
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