4-亚甲基环己基甲醇 | 1004-24-6

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-亚甲基环己基甲醇
• 中文别名: (4-亚甲基环已基)甲醇
• 英文名称: 4-methylene-1-cyclohexanemethanol
• 英文别名: (4-methylenecyclohexyl)methanol；(4-methylene-cyclohexyl)-methanol；(4-Methylen-cyclohexyl)-methanol；<4-Methylen-cyclohexan>-methanol；(4-Methylen-cyclohexyl)-carbinol；4-Methylenecyclohexylmethanol；(4-methylidenecyclohexyl)methanol
• CAS: 1004-24-6
• 化学式: C₈H₁₄O
• mdl: MFCD00045564
• 分子量: 126.199
• InChiKey: VEDQBZWFMDUFHU-UHFFFAOYSA-N

物化性质

• 沸点：
  128-130 °C(Press: 57 Torr)
• 密度：
  0.93±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2906199090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：室温、密封、干燥

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-亚甲基环己烷羧酸/4-亚甲基环己烷甲酸	4-methylenecyclohexanecarboxylic acid	934-69-0	C8H12O2	140.182
  ——	cis-CHDM	3236-47-3	C8H16O2	144.214

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  1-甲基-4-亚甲基环己烷	4-methyl-1-methylidenecyclohexane	2808-80-2	C8H14	110.199
  ——	4-methylenecyclohexanecarbaldehyde	89402-20-0	C8H12O	124.183
  ——	(4-Methylenecyclohexylmethyl)bromide	76825-09-7	C8H13Br	189.095

反应信息

• 作为反应物：
  描述：

  4-亚甲基环己基甲醇 在 吡啶 、 三正丁基氢锡 、 lithium bromide 作用下， 以 四氢呋喃 为溶剂， 反应 61.0h， 生成 1-甲基-4-亚甲基环己烷
  参考文献：
  名称：

  Synthesis of bridgehead-substituted bicyclo[2.2.1]heptanes by radical cyclization

  摘要：

  A kinetic investigation shows that the rate of cyclization (k(C)) of the (4-methylenecyclohexyl)methyl radical 3 at 25-degrees-C is 4.4 x 10(2) s-1, which is considerably slower than that (2.3 x 10(5) s-1) of the parent 5-hexenyl radical. The energy of activation for the process 3 - 4 is 12.8 kcal mol-1, which is in excellent agreement with theoretical values derived from force-field calculations. Ring-closure of appropriately substituted (4-methylenecyclohexyl)methyl radical precursors allows the synthesis of bicyclo[2.2.1]heptyl systems with useful functionality at the bridgehead to be achieved readily and in high yield. An interesting example is given of the application of an iodine-atom-transfer cyclization to the synthesis of a bicyclo[2.2.1]heptane functionalized at C7 and C1.

  DOI：

  10.1021/jo00060a029
• 作为产物：
  描述：

  (1s,4s)-Dimethyl cyclohexane-1,4-dicarboxylate 在 吡啶 、 氢氧化钾 、 lithium aluminium tetrahydride 、 乙醚 作用下， 生成 4-亚甲基环己基甲醇
  参考文献：
  名称：

  80.脂环族二醇。第九部分 1：3-二羟甲基环己烷

  摘要：

  DOI：

  10.1039/jr9530000399

文献信息

• [EN] COMBINATIONS OF HEPATITIS C VIRUS INHIBITORS<br/>[FR] ASSOCIATIONS D'INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015005901A1

  公开（公告）日：2015-01-15

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to combinations of compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such combinations, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物组合，包括这种组合的组合物，以及抑制NS5A蛋白功能的方法。
• Hepatitis C Virus Inhibitors
  申请人：Bristol-Myers Squibb Company

  公开号：US20130183269A1

  公开（公告）日：2013-07-18

  The present disclosure is generally directed to antiviral compounds, and more specifically directed to combinations of compounds which can inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV), compositions comprising such combinations, and methods for inhibiting the function of the NS5A protein.

  本公开涉及抗病毒化合物，更具体地涉及能够抑制丙型肝炎病毒（HCV）编码的NS5A蛋白功能的化合物组合，包括这种组合的组成物，以及抑制NS5A蛋白功能的方法。
• [EN] ISOXAZOLINES AS INHIBITORS OF FATTY ACID AMIDE HYDROLASE<br/>[FR] ISOXAZOLINES EN TANT QU'INHIBITEURS DE L'HYDROLASE DES AMIDES D'ACIDES GRAS
  申请人：INFINITY PHARMACEUTICALS INC

  公开号：WO2010135360A1

  公开（公告）日：2010-11-25

  The present invention provides isoxazoline FAAH inhibitors of the formula (I): or pharmaceutically acceptable forms thereof, wherein each of G, Ra, Rb, Rc, and Rd are as defined herein. The present invention also provides pharmaceutical compositions comprising a compound of formula (I), or a pharmaceutically acceptable form thereof, and a pharmaceutically acceptable excipient. The present invention also provides methods for treating an FAAH-mediated condition comprising administering a therapeutically effective amount of a compound of formula (I), or pharmaceutically acceptable form thereof, to a subject in need thereof.

  本发明提供了式(I)的异噁唑啉FAAH抑制剂或其药用可接受形式，其中G、Ra、Rb、Rc和Rd中的每一个如本文所定义。本发明还提供了包括式(I)化合物或其药用可接受形式以及药用可接受赋形剂的药物组合物。本发明还提供了治疗FAAH介导疾病的方法，包括向需要的受试者施用式(I)化合物或其药用可接受形式的治疗有效量。
• Efficient fluoride-mediated synthesis of 5-alkyl amino- and ether-substituted pyrazoles
  作者：Andrei Shavnya、Subas M. Sakya、Martha L. Minich、Bryson Rast、Kristin Lundy DeMello、Burton H. Jaynes

  DOI：10.1016/j.tetlet.2005.08.022

  日期：2005.10

  Fluoride-mediated nucleophilic substitution reactions of 1-(4-methylsulfonyl (or sulfonamido)-2-pyridyl)-5-chloro-4-cyano pyrazoles with various amines and alcohols occur under mild conditions to provide the 5-alkyl amino and ether pyrazoles in moderate to high yields.

  1-（4-甲基磺酰基（或磺酰胺基）-2-吡啶基）-5-氯-4-氰基吡唑与各种胺和醇的氟化物介导的亲核取代反应在温和条件下发生，以提供5-烷基氨基和醚吡唑中等至高产。
• 4-Amino-4-arylcyclohexanones and their derivatives: a novel class of analgesics. 2. Modification of the carbonyl function
  作者：Daniel Lednicer、Philip F. VonVoigtlander、D. Edward Emmert

  DOI：10.1021/jm00136a010

  日期：1981.4

  modification of the carbonyl function of analgesics derived from 4-(dimethylamino)-4-arylcyclohexan-1-one was studied by reduction and by addition of nucleophiles. The resulting amino alcohols were separated and assigned structures on the basis of X-ray crystallography, NMR, and TLC mobility. The trans (OH and N) isomers were invariably more potent than the cis. Inclusion of flat lipophilic moieties (phenyl

  通过还原和添加亲核试剂，研究了对衍生自4-（二甲氨基）-4-芳基环己-1-酮的镇痛药的羰基官能团修饰的影响。分离得到的氨基醇，并基于X射线晶体学，NMR和TLC迁移率确定结构。反式（OH和N）异构体总是比顺式更有效。在距含碳羟基至少两个碳原子的距离处包含平坦的亲脂性部分（苯基，环己烯基）导致效力增加了几个数量级。讨论了其对受体相互作用的可能意义。

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