4-碘-6-甲氧基嘧啶 | 161489-05-0

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-碘-6-甲氧基嘧啶
• 英文名称: 4-iodo-6-methoxypyrimidine
• CAS: 161489-05-0
• 化学式: C₅H₅IN₂O
• mdl: MFCD07787396
• 分子量: 236.012
• InChiKey: QDBUDQCGLQIPKI-UHFFFAOYSA-N

物化性质

• 沸点：
  289.3±20.0 °C(Predicted)
• 密度：
  1.935±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  35
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R41
• 海关编码：
  2933599090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Iodo-6-methoxypyrimidine
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Iodo-6-methoxypyrimidine
CAS number: 161489-05-0

---

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: C5H5IN2O
Molecular weight: 236

---

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-碘-6-甲氧基嘧啶 在 盐酸 、 tris-(dibenzylideneacetone)dipalladium(0) 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 N,N-二异丙基乙胺 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 二氯甲烷 为溶剂， 反应 38.0h， 生成 N-(1-(6-methoxypyrimidin-4-yl)piperidin-4-yl)-8-methyl-7-phenyl-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine
  参考文献：
  名称：

  [EN] FUSED MORPHOLINOPYRIMIDINES AND METHODS OF USE THEREOF
  [FR] MORPHOLINOPYRIMIDINES FUSIONNÉES ET PROCÉDÉS D'UTILISATION DE CES DERNIÈRES

  摘要：

  本公开涉及融合吗啉吡嘧啶，包含有效量融合吗啉吡嘧啶的药物组合物，以及在治疗神经退行性疾病中使用融合吗啉吡嘧啶的方法，包括向需要的受试者施用有效量的融合吗啉吡嘧啶。

  公开号：

  WO2015138689A1
• 作为产物：
  描述：

  甲醇 、 4,6-二碘嘧啶 在 sodium methylate 作用下， 反应 2.0h， 以85%的产率得到4-碘-6-甲氧基嘧啶
  参考文献：
  名称：

  Use of Hydrogen Bonds to Control Molecular Aggregation. Behavior of Dipyridones and Pyridone-Pyrimidones Designed To Form Cyclic Triplexes

  摘要：

  The tendency of 2-pyridones and related heterocycles to form cyclic hydrogen-bonded dimers allows them to be used as sticky sites that induce molecules in which they are incorporated to associate in particular ways. Compound 7, which is constructed from pyridone and pyrimidone subunits linked to a rigid linear acetylenic spacer, incorporates an array of hydrogen-bonding sites designed to favor the formation of a cyclic tripler. Pyridone-pyrimidone 7 was synthesized and the structure of its DMSO solvate was determined by X-ray crystallography. Aggregation does not produce a cyclic tripler but rather gives chains in which adjacent molecules of compound 7 are linked by single hydrogen bonds.

  DOI：

  10.1021/jo00110a050

文献信息

• [EN] INHIBITORS OF WDR5 PROTEIN-PROTEIN BINDING<br/>[FR] INHIBITEURS DE LA LIAISON PROTÉINE WDR5-PROTÉINE
  申请人：PROPELLON THERAPEUTICS INC

  公开号：WO2019046944A1

  公开（公告）日：2019-03-14

  The present application is directed to compounds of Formula I: (I) compositions comprising these compounds and their uses, for example as medicaments for the treatment of diseases, disorders or conditions mediated or treatable by inhibition of binding between WDR5 protein and its binding partners.

  本申请涉及到Formula I的化合物：(I) 包括这些化合物的组合物及其用途，例如作为治疗由于抑制WDR5蛋白与其结合伙伴之间结合而介导或可治疗的疾病、紊乱或状况的药物。
• [EN] PHENOXYTRIAZOLES<br/>[FR] PHÉNOXYTRIAZOLES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018087018A1

  公开（公告）日：2018-05-17

  The present invention relates to a compound of formula I, HetAr is a five or six membered heteroaryl group, selected from wherein R1 is hydrogen, halogen, lower alkyl, lower alkoxy or lower alkyl substituted by halogen, and may be the same or different, if two R1 occur; R2 is lower alkyl or a mono- or polydeutered derivative thereof, lower alkyl substituted by halogen or lower alkoxy, lower alkenyl unsubstituted or substituted by halogen, cycloalkyl or CH2-cycloalkyl unsubstituted or substituted by halogen, heterocycloalkyl or CH2-heterocycloalkyl unsubstituted or substituted by lower alkyl; R3 is halogen, lower alkyl, lower alkyl substituted by halogen, lower alkoxy substituted by halogen or S(0)2-lower alkyl; n is 1, 2 or 3; if n is >1, then R3 may be the same or different; or to a pharmaceutically active acid addition salt thereof, to a racemic mixture or to its corresponding enantiomer and/or an optical isomer and/or stereoisomer thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一种具有式I的化合物，其中HetAr是选择自的五元或六元杂环芳基，其中R1是氢、卤素、较低烷基、较低烷氧基或被卤素取代的较低烷基，且可以相同或不同，如果存在两个R1；R2是较低烷基或其单重或多重氘代衍生物，被卤素取代的较低烷基或较低烷氧基，未取代或被卤素取代的较低烯基，未取代或被卤素取代的环烷基或CH2-环烷基，未取代或被卤素取代的杂环烷基或CH2-杂环烷基，被较低烷基取代的卤素、较低烷基、被卤素取代的较低烷基、被卤素取代的较低烷氧基或S(0)2-较低烷基；n为1、2或3；如果n>1，则R3可以相同或不同；或其药学活性酸盐，或其外消旋混合物，或其对映体和/或光学异构体和/或立体异构体。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴淀粉样变性、荷兰型（HCHWA-D）、多梗死性痴呆、拳击性痴呆或唐氏综合征。
• [EN] BRIDGED PIPERIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PIPÉRIDINE PONTÉS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018060300A1

  公开（公告）日：2018-04-05

  The present invention relates to a compound of formula (I), wherein R1 is hydrogen, lower alkyl, lower alkyl substituted by halogen, halogen, lower alkoxy or lower alkoxy substituted by halogen; R may be the same or different, if n = 2 or 3; n is 1, 2 or 3; m is 1, 2 or 3; Ar is a five or six membered heteroaryl group, selected from (II), (III), (IV) or (V) wherein R 2 is hydrogen, lower alkyl, lower alkyl substituted by halogen, halogen or lower alkoxy; R 3 is hydrogen or halogen; -() m - is –(CH 2 )m- or to pharmaceutically active acid addition salts thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一种具有以下结构的化合物（I），其中R1为氢、低烷基、被卤素取代的低烷基、卤素、低烷氧基或被卤素取代的低烷氧基；R可能相同或不同，如果n = 2或3；n为1、2或3；m为1、2或3；Ar为选择自（II）、（III）、（IV）或（V）的五元或六元杂环芳基团，其中R2为氢、低烷基、被卤素取代的低烷基、卤素或低烷氧基；R3为氢或卤素；-() m -为-(CH2)m-或其药用活性酸盐。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴有淀粉样蛋白沉积、荷兰型（HCHWA-D）病、多梗塞性痴呆、拳击性痴呆或唐氏综合征。
• [EN] FUSED PYRIMIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIMIDINE FUSIONNÉS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018011164A1

  公开（公告）日：2018-01-18

  The present invention relates to a compound of formula (I) wherein R1 is phenyl, lower alkyl, C3-6-cycloalkyl, -CH2-C3-6-cycloalkyl or bridged C4-6-cycloalkyl, substituted by one, two or three halogen atoms, or by lower alkyl or lower alkyl substituted by halogen;R2 is a five or six membered heteroaryl group, selected from or wherein R6 is hydrogen, lower alkyl, halogen or lower alkoxy; and R7 is hydrogen, lower alkoxy or halogen; R3 is lower alkyl or lower alkyl substituted by hydroxy: R4 is hydrogen or lower alkyl; R5 is hydrogen or lower alkyl; n is 1 or 2; -( )n- is -CH2- or -CH2CH2- for n being 1 or 2; or to a pharmaceutically active acid addition salt thereof, to a racemic mixture or to its corresponding enantiomer and/or optical isomer and/or stereoisomer thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一种化合物，其化学式为（I），其中R1为苯基、较低烷基、C3-6环烷基、-CH2-C3-6环烷基或桥接的C4-6环烷基，取代一个、两个或三个卤原子，或者取代为卤代的较低烷基；R2为五元或六元杂芳基，选自其中R6为氢、较低烷基、卤素或较低烷氧基；R7为氢、较低烷氧基或卤素；R3为较低烷基或取代为羟基的较低烷基；R4为氢或较低烷基；R5为氢或较低烷基；n为1或2；-( )n-为-n为1或2时的-CH2-或-CH2CH2-；或其药用活性酸加合物，或其外消旋混合物，或其对映体和/或光学异构体和/或立体异构体。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、家族性淀粉样脑出血症，荷兰型（HCHWA-D），多梗死性痴呆症，拳击性痴呆症或唐氏综合症。
• [EN] BICYCLIC HETEROARYL DERIVATIVES<br/>[FR] DÉRIVÉS HÉTÉROARYLE BICYCLIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018083050A1

  公开（公告）日：2018-05-11

  The present invention relates to a compound of formula I, 1-1 or 1-2 wherein R1 is hydrogen, lower alkyl, lower alkyl substituted by halogen, halogen, lower alkoxy, or lower alkoxy substituted by halogen; R1may be different if n = 2 or 3 n is 1, 2 or 3 Ar is a six membered heteroaryl group, selected from wherein R2 is hydrogen, lower alkyl, lower alkyl substituted by halogen, halogen or lower alkoxy; R3 is hydrogen or halogen; or to a pharmaceutically active acid addition salt thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一种化合物，其化学式为I、1-1或1-2，其中R1为氢、低碳烷基、被卤素取代的低碳烷基、卤素、低碳基氧基或被卤素取代的低碳基氧基；当n = 2或3时，R1可以不同；n为1、2或3；Ar为选自六元杂环芳基团的异构体，其中R2为氢、低碳烷基、被卤素取代的低碳烷基、卤素或低碳基氧基；R3为氢或卤素；或其药用活性酸盐。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴淀粉样病变、荷兰型多发性梗死性痴呆、拳击性痴呆或唐氏综合征。