2-(叔-丁基)-2-(羟基甲基)-1,3-丙烷二醇环磷酸酯 | 61481-19-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 中文名称: 2-(叔-丁基)-2-(羟基甲基)-1,3-丙烷二醇环磷酸酯
• 英文名称: 4-t-Butyl-2,6,7-trioxa-1-phosphabicyclo<2.2.2>octane 1-oxide
• 英文别名: 4-t-butyl-2,6,7-trioxa-1-phosphabicyclo<2,2,2>octane 1-oxide；4-tert-butyl-2,6,7-trioxa-1-phospha-bicyclo[2.2.2]octane 1-oxide；4-t-Butyl-1-oxo-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane；4-tert-butyl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
• CAS: 61481-19-4
• 化学式: C₈H₁₅O₄P
• 分子量: 206.178
• InChiKey: CNBZOKKOTFTYLW-UHFFFAOYSA-N

物化性质

• 熔点：
  321-324 °C(Solv: benzene (71-43-2))
• 沸点：
  236.2±7.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2902199090
• 储存条件：
  仓库应保持通风、低温和干燥，并与其他非食品物资分开存放。

制备方法与用途

类别：有毒物质
毒性分级：剧毒
急性毒性：口服-小鼠 LD50: 0.045 毫克/公斤；腹腔-大鼠 LD50: 0.035 毫克/公斤
可燃性危险特性：热分解排出有毒磷氧化物烟雾
储运特性：仓库通风、低温干燥；与食品原料分开存放
灭火剂：水、干粉、二氧化碳、泡沫

反应信息

• 作为反应物：
  描述：

  甲醇 、 2-(叔-丁基)-2-(羟基甲基)-1,3-丙烷二醇环磷酸酯 在 sodium hydroxide 作用下， 以 丙酮 为溶剂， 生成 5-t-Butyl-2-hydroxy-5-hydroxymethyl-1,3,2-dioxaphosphorinane 2-oxide
  参考文献：
  名称：

  Ozoe, Yoshihisa; Mochida, Kazuo; Eto, Morifusa, Agricultural and Biological Chemistry, 1982, vol. 46, # 2, p. 555 - 556

  摘要：

  DOI：
• 作为产物：
  描述：

  4,4-二甲基-1-戊烯 在 calcium oxide 磺酰氯 、 臭氧 、 三乙胺 、 亚磷酸三乙酯 作用下， 以 乙醇 、 氯仿 、 水 为溶剂， 反应 40.0h， 生成 2-(叔-丁基)-2-(羟基甲基)-1,3-丙烷二醇环磷酸酯
  参考文献：
  名称：

  Edmundson, R. S.; Forth, C. I., Phosphorus and Sulfur and the Related Elements, 1980, vol. 8, p. 315 - 320

  摘要：

  DOI：

文献信息

• Synthesis and some spectral characteristics of bicyclic phosphate, GABA antagonists.
  作者：Yoshihisa OZOE、Morifusa ETO

  DOI：10.1271/bbb1961.46.411

  日期：——

  Bicyclic phosphates (BPs), GABA antagonists, were prepared by reaction of the corresponding triols with phosphoryl chloride. The triols were obtained by one of the following methods: (a) the Tollens condensation of an aldehyde possessing α-hydrogen atoms with formaldehyde; (b) the basecatalyzed hydroxymethylation of alkylmalonates or α-alkylacetoacetates with paraformaldehyde, followed by reduction; (c) the reduction of diethyl pivaloylmalonate; or (d) the halogenation of pentaerythritol. Some BPs were also derived by modification of the functional groups of BP homologs. The 1H-NMR spectra of 4-substituted BPs showed a characteristic doublet peak due to the endocyclic methylene protons, the shift position of which was affected by the electronic nature of the bridgehead substituent. The mass spectra of the PBs were characterized by peaks due to the loss of CH2O from the ring.

  双环磷酸酯（BPs），即GABA拮抗剂，是通过相应的三醇与磷酰氯反应制备的。这些三醇是通过以下方法之一获得的：（a）具有α氢原子的醛与甲醛的Tollens缩合；（b）以多聚甲醛为反应物的烷基丙二酸酯或α-烷基乙酰乙酸酯的碱催化羟甲基化反应，随后进行还原；（c）二乙基特戊酰基丙二酸酯的还原；或（d）季戊四醇的卤化。一些BPs还可通过BP同系物的官能团修饰得到。4-取代的BPs的1H-NMR谱显示出由于内环亚甲基质子引起的特征双重峰，其位移位置受桥头取代基的电子性质影响。BPs的质谱特征在于环失CH2O的峰。
• Polarizing plate protective film, polarizing plate and liquid crystal display device
  申请人：Murakami Takashi

  公开号：US20080049324A1

  公开（公告）日：2008-02-28

  A polarizing plate protective film comprising a cellulose ester, and a saccharide ester compound in which all or a part of OH groups in Compound (A) or in Compound (B) are esterified, wherein Compound (A) consists of one of a furanose structure and a pyranose structure, and Compound (B) consists of two to twelve of at least one type of a furanose structure and a pyranose structure which are bonded in Compound (B); wherein the polarizing plate protective film exhibits Ro of 0-10 nm and Rt of −30 to +20 nm.

  一种极化片保护膜，包括纤维素酯和一种糖酯化合物，其中化合物（A）或化合物（B）中的全部或部分OH基团被酯化，化合物（A）由呋喃糖或吡喃糖结构中的一种组成，化合物（B）由化合物（B）中至少一种呋喃糖或吡喃糖结构的两到十二个组成，这些结构在化合物（B）中被结合；其中，极化片保护膜的Ro值为0-10 nm，Rt值为-30到+20 nm。
• Cellulose Compound Film, Optical Compensation Sheet, Polarizing Plate, and Liquid Crystal Display Device
  申请人：Nozoe Yutaka

  公开号：US20070259134A1

  公开（公告）日：2007-11-08

  A cellulose compound film containing a cellulose compound having two or more substituents whose polarizability anisotropies Δα calculated by mathematical formula (1) are different from each other, wherein substitution degrees of the following substituents A and B in the cellulose compound satisfy relationship as defined by mathematical formula (A1), in which the substituent A has the lowest Δα and the substituent B has the highest Δα: Δ ⁢ ⁢ α = α ⁢ ⁢ x - α ⁢ ⁢ y + α ⁢ ⁢ z 2 Mathematical ⁢ ⁢ formula ⁢ ⁢ ( 1 ) wherein, in characteristic values obtained after diagonalization of polarizability tensor, αx is the largest component, αy is the second largest component, and αz is the smallest component; DS B 2+ DS B 3− DS B 6≧−0.1   Mathematical formula (A1) wherein DS B 2, DS B 3, and DS B 6 represent a substitution degree of the substituent B at the 2-, 3-, or 6-position of a β-glucose ring constituting unit of cellulose, respectively; and an optical compensation film, a polarizing plate, and a liquid crystal display device, using the cellulose compound film.

  一种纤维素化合物薄膜，其含有具有两个或更多取代基的纤维素化合物，其极化率各向异性Δα通过数学公式（1）计算得出，其中以下取代基A和B的取代度满足数学公式（A1）所定义的关系，其中取代基A具有最低的Δα，而取代基B具有最高的Δα：Δα = αx-αy + αz2数学公式（1）其中，在极化率张量对角化后获得的特征值中，αx是最大分量，αy是第二大分量，αz是最小分量;DSB2 + DSB3-DSB6≥-0.1数学公式（A1）其中DSB2、DSB3和DSB6分别表示取代基B在纤维素构成单位β-葡萄糖环的2-、3-或6-位置的取代度;以及使用该纤维素化合物薄膜的光学补偿膜、偏光板和液晶显示装置。
• Cellulose Acylate Film, Method of Producing the Same, Cellulose Derivative Film, Optically Compensatory Film Using the Same, Optically-Compensatory Film Incorporating Polarizing Plate, Polarizing Plate and Liquid Crystal Display Device
  申请人：Haruta Hiromoto

  公开号：US20090290100A1

  公开（公告）日：2009-11-26

  A method of producing a cellulose derivative film, the method comprising: forming a film with a solvent cast method from a dope including a cellulose derivative satisfying following conditions (a) and (b): (a) at least one among three hydroxyl groups included in a glucose unit of cellulose is substituted by a substituent of which a polarizability anisotropy Δα represented as following Expression (1) is 2.5×10 −24 cm 3 or higher: Expression (1): Δα=αx−(αy+αz)/2, wherein αx, αy and αz is as defined in the specification; and (b) when a substitution degree by a substituent of which Δα is 2.5×10 −24 cm 3 or higher is P A , and a substitution degree by a substituent of which Δα is lower than 2.5×10 −24 cm 3 is P B , the P A and P B satisfy following Expressions (3) and (4): Expression (3): 2P A +P B >3.0; and Expression (4): P A >0.2.

  一种生产纤维素衍生物薄膜的方法，该方法包括：使用包括满足以下条件（a）和（b）的纤维素衍生物的溶胶，通过溶剂浇铸法形成薄膜：（a）纤维素的葡萄糖单元中的三个羟基中的至少一个被取代为极化率各向异性Δα（以下表达式（1）表示）为2.5×10-24cm3或更高的取代基：表达式（1）：Δα=αx-（αy+αz）/ 2，其中αx，αy和αz如规范中定义的；并且（b）当Δα为2.5×10-24cm3或更高的取代基的取代度为PA时，Δα低于2.5×10-24cm3的取代基的取代度为PB，PA和PB满足以下表达式（3）和（4）：表达式（3）：2PA + PB> 3.0；表达式（4）：PA> 0.2。
• Phosphoramidate Alkylator Prodrugs
  申请人：Threshold Pharmaceuticals, Inc.

  公开号：US20140170240A1

  公开（公告）日：2014-06-19

  Phosphoramidate alkylator prodrugs can be used to treat cancer when administered alone or in combination with one or more anti-neoplastic agents.

  磷酰胺酸烷基化剂前药可单独或与一个或多个抗肿瘤药物联合使用治疗癌症。