对甲苯磷酸 | 3366-72-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 对甲苯磷酸
• 英文名称: (4-methylphenyl)phosphonic acid
• 英文别名: p-Tolyl-phosphonsaeure；p-Tolylphosphonic acid
• CAS: 3366-72-1
• 化学式: C₇H₉O₃P
• mdl: MFCD00229924
• 分子量: 172.12
• InChiKey: LYNDWSARZJHIKU-UHFFFAOYSA-N

物化性质

• 熔点：
  185 °C
• 沸点：
  355.8±35.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

反应信息

• 作为反应物：
  描述：

  对甲苯磷酸 在 lithium hydroxide 、 sodium hydroxide 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 三乙胺 作用下， 以 乙腈 为溶剂， 反应 196.0h， 生成 (2S)-2-[[(2S)-2-[hydroxy-(4-methylphenyl)phosphoryl]oxy-4-methylpentanoyl]amino]-4-methylpentanoic acid
  参考文献：
  名称：

  Differential binding energy: a detailed evaluation of the influence of hydrogen-bonding and hydrophobic groups on the inhibition of thermolysin by phosphorus-containing inhibitors

  摘要：

  Two series of phosphorus-containing peptide analogues, 3 (Cbz-Gly-psi(PO2-CH2)Leu-Xaa) and 4 (Cbz-Gly-psi-(PO2-NH)Leu-psi[CO2]Xaa), have been synthesized and evaluated as inhibitors of the zinc endopeptidase thermolysin. In comparison with the previously reported phosphonamidates 1, the phosphinates 3 lose only 0.1 kcal/mol in binding affinity, whereas the depsipeptides 4 are bound 2.7 kcal/mol more weakly; these values are contrasted to the 4.0 kcal/mol reduction in binding affinity observed for the phosphonates 2 (Cbz-Gly-psi(PO2-O)Leu-Xaa) in comparison to 1 (Cbz-Gly-psi(PO2-NH)Leu-Xaa). The observed effects are interpreted through consideration of the differences in active-site and solvent interactions. For the comparison between the diamides 1 and the depsipeptides 4, a full accounting of the balance between these interactions can be approached. The arylphosphonates 5 (Aryl-psi(PO2-O)Leu-Leu) were synthesized and evaluated to investigate the importance of phosphonate basicity on the overall binding affinity of these zinc-coordinating inhibitors; the inhibitor K(i) values were found to be independent of phosphonate p(K)a, indicating that the basicity of the phosphonate moiety exerts counterbalancing effects on the energies of zinc coordination and solvation. For analysis of the influence of structural variations on observed affinity, the definition of "differential binding energy" is introduced as a practical alternative to the concept of "intrinsic binding energy".

  DOI：

  10.1021/ja00001a043
• 作为产物：
  描述：

  p-tolylphosphonic dichloride 在 水 作用下， 生成 对甲苯磷酸
  参考文献：
  名称：

  Michaelis; Paneck, Justus Liebigs Annalen der Chemie, 1882, vol. 212, p. 203

  摘要：

  DOI：
• 作为试剂：
  描述：

  1,3-二羧甲基-2-甲基-2-硫代异脲 、 N-(3,4-Diamino-phenyl)-3-methyl-butyramide 在 对甲苯磷酸 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-Methoxycarbonylamino-5(6)-(3-methylbutanoylamino)-1(H)-benzimidazole
  参考文献：
  名称：

  Divakar; Rao; Shrivastava, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1989, vol. 28, # 3, p. 252 - 260

  摘要：

  DOI：

文献信息

• Method for producing 1-substituted-1,2,3- triazole derivative
  申请人：——

  公开号：US20030069419A1

  公开（公告）日：2003-04-10

  A method for producing a compound of the formula: 1 (1) in a secondary or tertiary alcohol in the presence of a base, or (2) in the absence of a base is provided. According to this method, a 1-substituted-1,2,3-triazole compound having a tyrosine kinase inhibitory action can be produced efficiently in a high yield at an industrial large scale by a convenient method

  提供了一种制备以下公式化合物的方法： 1 (1) 在二级或三级醇中，在碱的存在下，或 (2) 在无碱的情况下进行。根据这种方法，可以通过一种方便的方法，在工业大规模下高效并以高收率地制备具有酪氨酸激酶抑制作用的1-取代-1,2,3-三唑化合物
• CARBONIC ACID ESTER AND MAGNETIC RECORDING MEDIUM
  申请人：IMAKUNI Akira

  公开号：US20080241599A1

  公开（公告）日：2008-10-02

  A carbonic acid ester is provided that is represented by the formula below and has a melting point of no greater than 0° C. (In the formula, R 1 and R 2 independently denote a saturated hydrocarbon group, R 1 is a branched chain, and R 2 is a straight or branched chain). There is also provided a magnetic recording medium that includes a non-magnetic support and, above the support, at least one magnetic layer including a ferromagnetic powder dispersed in a binder, the magnetic layer including the carbonic acid ester. Furthermore, there is provided a magnetic recording medium including a support and, above the support, a non-magnetic layer including a non-magnetic powder dispersed in a binder, and above the non-magnetic layer, at least one magnetic layer including a ferromagnetic powder dispersed in a binder, the non-magnetic layer and/or the magnetic layer including the carbonic acid ester.

  提供一种碳酸酯，其化学式如下，并且其熔点不大于0°C。（在化学式中，R1和R2分别表示饱和碳氢基团，R1是支链，R2是直链或支链）。还提供了一种磁记录介质，包括非磁性支撑物，在支撑物上方至少有一层包括铁磁粉末分散在粘合剂中的磁性层，该磁性层包括碳酸酯。此外，还提供了一种磁记录介质，包括支撑物，在支撑物上方有一层包括非磁性粉末分散在粘合剂中的非磁性层，以及在非磁性层上方，至少有一层包括铁磁粉末分散在粘合剂中的磁性层，其中非磁性层和/或磁性层包括碳酸酯。
• Studies on Organophosphorus Compounds XL. An One-Pot Procedure for the Mono-<i>O</i>-Alkylation of Phosphonic Acid: A Facile Synthesis of Alkyl Hydrogen<i>p</i>-Substituted Phenylphosphonates
  作者：Chengye Yuan、Hanzhen Feng

  DOI：10.1055/s-1990-26813

  日期：——

  A one-pot procedure is described for the synthesis of hexyl hydrogen p-substituted phenylphosphonates 4 in moderate yield based on the mono-O-alkylation of bis(tetramethylammonium) salts of dibasic phosphonic acids 3.

  描述了一种单锅合成六氟氢p-取代苯基膦酸酯4的程序，该方法基于双胺基膦酸3的双(四甲基铵)盐的单-O-烷基化，产率适中。
• Pseudopeptide compounds having an inhibiting activity with respect to paths activated by proteins with active tyrosine kinase activity and pharmaceutical compositions containing same
  申请人：——

  公开号：US20020055463A1

  公开（公告）日：2002-05-09

  The invention concerns a compound corresponding to general formula (1) wherein, in particular, R 2 represents a phenylmethyl or naphthylmethyl or cyclohexylmethyl radical, 2- and 3-pryidinylmethyl, substituted on the cycle in meta or para position by an acid group or an alkyl radical of the type (CH 2 ) n (with n=3 or 4) substituted in terminal position by an acid group; and R 3 represents a hydrogen group or a linear or branched C 1 -C 4 alkyl or alkylcycloalkyl with a C 3 -C 6 cycloalkyl. The invention also concerns the use of a compound of general formula (I) for preparing a pharmaceutical composition for treating diseases related to proliferative processes, cancers and/or metastases.

  该发明涉及与通式（1）相对应的化合物，其中特别是R2代表苯甲基、萘甲基或环己甲基基团，2-和3-吡啶基甲基，在环上以间位或对位被酸基或(CH2)n类型的烷基基团（其中n＝3或4）取代，末端位置被酸基取代；R3代表氢基团或线性或支链的C1-C4烷基或烷基环烷基，其中烷基环烷基为C3-C6环烷基。该发明还涉及利用通式（I）的化合物制备用于治疗与增殖过程、癌症和/或转移相关的疾病的药物组合物。
• PHOSPHORUS CONTAINING COMPOUNDS AS PROTEIN KINASE INHIBITORS
  申请人：Hu Baihua

  公开号：US20120220551A1

  公开（公告）日：2012-08-30

  The present invention relates to compounds represented by formula (I), which can modulate the activity of protein kinases. The invention also relates to a composition containing a compound of formula (I), and a method for synthesizing and using such compound for preventing or treating ALK or cMet mediated disorders or conditions.

  本发明涉及由式(I)表示的化合物，可调节蛋白激酶的活性。该发明还涉及含有式(I)化合物的组合物，以及用于合成和使用此类化合物以预防或治疗ALK或cMet介导的疾病或状况的方法。