2-[(p-methoxy-benzyl)thio]-2-methylpropionic acid chloride | 177351-56-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-[(p-methoxy-benzyl)thio]-2-methylpropionic acid chloride
• 英文别名: 2-(4-Methoxybenzylthio)-2-methylpropanoyl chloride；2-{[(4-Methoxyphenyl)methyl]sulfanyl}-2-methylpropanoyl chloride；2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
• CAS: 177351-56-3
• 化学式: C₁₂H₁₅ClO₂S
• 分子量: 258.769
• InChiKey: NODVLMISUCPDBJ-UHFFFAOYSA-N

物化性质

• 沸点：
  333.0±27.0 °C(Predicted)
• 密度：
  1.185±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[(p-methoxy-benzyl)thio]-2-methylpropionic acid chloride 在 硼烷四氢呋喃络合物 、 三乙胺 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 1.0h， 生成 N,N'-bis<2-<(p-methoxybenzyl)thio>-2-methylpropyl>-2-aminobenzylamine
  参考文献：
  名称：

  Technetium-99m N,N'-Bis(2-mercapto-2-methylpropyl)-2-aminobenzylamine: Technetium-99m Complexes of a Novel Bis(aminoethanethiol) Ligand

  摘要：

  A new N2S2 ligand system, N,N'-bis(2-mercapto-2-methylpropyl)-2-aminobenzylamine, U-BAT, 1, containing uneven amine groups (two amine groups with different pK(a) values) for complexing [(TcO)-O-V](3+), was prepared. The reaction of this novel ligand with [Tc-99m]pertechnetate, in the presence of stannous tartrate as the reducing agent, produces the neutral and lipid-soluble [Tc-99m](TcO)-O-V(U-BAT), TcS2C15H23N2O, 2. However, when the same reaction was carried out at a higher pH, 9-10, and with 30 min of heating (100 degrees C), a second neutral but more lipid-soluble complex, [Tc-99m](TcO)-O-V(OU-BAT), TcS2C15H21N2O, 3, was isolated. The X-ray crystallography data of the Tc-99 complexes show square pyramidal coordination with N2S2 as the base and the Tc=O in the apical position. Compound 3 can be derived from 2 by an oxidation of the ligand to form an imine. After iv injection into rats, the neutral and lipid-soluble technetium-99m complexes showed significant brain uptake, 1.54 and 1.07% dose/organ at 2 min for [Tc-99m](TcO)-O-V(U-BAT) and (TcO)-O-V(OU-BAT), respectively. The novel Tc chemistry of this new ligand system may provide a useful foundation for designing Tc complexes with a built-in redox mechanism.

  DOI：

  10.1021/jm00046a012
• 作为产物：
  描述：

  2-<(p-methoxybenzyl)thio>-2-methylpropionic acid 在 氯化亚砜 作用下， 以 氯仿 为溶剂， 反应 3.0h， 生成 2-[(p-methoxy-benzyl)thio]-2-methylpropionic acid chloride
  参考文献：
  名称：

  新的构象受限的99mTc N2S2复合物可作为心肌灌注显像剂。

  摘要：

  在开发99mTc复合物作为潜在的心肌显像剂时，研究了基于构象受限的N2S2系统的一系列新配体。以哌嗪或高哌嗪为起始原料，合成了两个在两个氮供体原子之间具有附加构象限制的N2S2配体（4a和4b）。用酒石酸锡（II）作为高tech酸盐[99mTc]的还原剂，通过直接标记法制备99mTc复合物。通过磺丙基Sephadex柱纯化得到的99mTc复合物，并通过HPLC用反相柱进一步纯化，用乙腈/缓冲液的溶剂系统洗脱。在大鼠中进行的生物分布研究表明，其在心脏的初始摄入量（注射后2分钟时[99mTc] 4a和4b的剂量为0.21％，0.42％）。[99mTc] 4b的含载体的制备成功。[99Tc] 4b配合物的NMR，IR，UV，晶体学和元素分析表明，它包含TcVO3 +中心核并且带1+电荷。结果表明，这一系列带1+电荷的99mTc复合物可能具有作为心肌显像剂的潜力，因此有必要对该复合物进行进一步的研究。

  DOI：

  10.1021/jm00079a021

文献信息

• HETARYL-SUBSTITUTED HETEROCYCLES
  申请人：——

  公开号：US20040009877A1

  公开（公告）日：2004-01-15

  The invention relates to novel compounds of formula (I) in which A, B, W, G and Het have the same designation cited in the description. The invention also relates to several methods for the production of said new compounds and the use thereof as pesticides and herbicides. 1

  这项发明涉及公式（I）中的新化合物，其中A、B、W、G和Het具有描述中引用的相同指定。该发明还涉及几种生产这些新化合物的方法以及将其用作杀虫剂和除草剂的用途。
• Diagnostic radiopharmaceutical compounds (That)
  申请人：Amersham International plc

  公开号：US05690904A1

  公开（公告）日：1997-11-25

  Tetradentate ligands are used to form neutral 99m-technetium complexes which may be useful as radiopharmaceuticals e.g. as brain imaging agents. The ligands have the structure ##STR1## where n is 2 or 3, m is 0-4, R is H or substituted or unsubstituted C.sub.1 -C.sub.6 alkyl, provided that one CR.sub.2 group adjacent the starred nitrogen atom represents CO and forms with the adjacent N atom, a --CONH-- amide group, Y is unsubstituted or substituted C.sub.1 -C.sub.6 alkyl, and one of X and X' represents H or a labile thiol protecting group while the other is unsubstituted or substituted C.sub.1 -C.sub.6 alkyl, alkenyl or alkynyl.

  四齿配体被用来形成中性的99m锝配合物，这些配合物可能用作放射性药物，例如用作脑成像剂。这些配体具有结构##STR1##其中n为2或3，m为0-4，R为H或取代或未取代的C.sub.1 -C.sub.6烷基，条件是与星号氮原子相邻的一个CR.sub.2基团代表CO，并与相邻的N原子形成一个--CONH--酰胺基团，Y为未取代或取代的C.sub.1 -C.sub.6烷基，X和X'中的一个代表H或一种不稳定的硫醇保护基，而另一个是未取代或取代的C.sub.1 -C.sub.6烷基、烯基或炔基。
• New conformationally restricted technetium-99m N2S2 complexes as myocardial perfusion imaging agents
  作者：Yoshiro Ohmomo、Lynn Francesconi、Mei Ping Kung、Hank F. Kung

  DOI：10.1021/jm00079a021

  日期：1992.1

  In developing 99mTc complexes as potential myocardial imaging agents, a new series of ligands based on a conformationally restricted N2S2 system were investigated. Using piperazine or homopiperazine as the starting material, two N2S2 ligands (4a and 4b) with additional conformation restriction between the two nitrogen donor atoms were synthesized. The 99mTc complexes were prepared by a direct labeling

  在开发99mTc复合物作为潜在的心肌显像剂时，研究了基于构象受限的N2S2系统的一系列新配体。以哌嗪或高哌嗪为起始原料，合成了两个在两个氮供体原子之间具有附加构象限制的N2S2配体（4a和4b）。用酒石酸锡（II）作为高tech酸盐[99mTc]的还原剂，通过直接标记法制备99mTc复合物。通过磺丙基Sephadex柱纯化得到的99mTc复合物，并通过HPLC用反相柱进一步纯化，用乙腈/缓冲液的溶剂系统洗脱。在大鼠中进行的生物分布研究表明，其在心脏的初始摄入量（注射后2分钟时[99mTc] 4a和4b的剂量为0.21％，0.42％）。[99mTc] 4b的含载体的制备成功。[99Tc] 4b配合物的NMR，IR，UV，晶体学和元素分析表明，它包含TcVO3 +中心核并且带1+电荷。结果表明，这一系列带1+电荷的99mTc复合物可能具有作为心肌显像剂的潜力，因此有必要对该复合物进行进一步的研究。
• TC or RE radionuclide labelled chelate, hexapeptide complexes useful for
  申请人：Merck Frosst Canada, Inc.

  公开号：US05556939A1

  公开（公告）日：1996-09-17

  Technetium or rhenium radionuclide labelled chelate-hexapeptide complexes are useful for the selective detection or treatment of tumors with somatostatin receptors. In particular, compounds of formula: ##STR1## (wherein R, R.sup.1, R.sup.3 and A are as defined herein) incorporating an N3S2 chelate may be labelled with a radionuclide. The resulting complexes are useful as radioimaging agents or as radiopharmaceuticals for the treatment of certain tumors.

  铼或锝放射性同位素标记的螯合六肽复合物对于选择性检测或治疗具有生长抑素受体的肿瘤非常有用。特别是，具有公式：##STR1##（其中R，R.sup.1，R.sup.3和A的定义如本文所述）的化合物可以用N3S2螯合物标记放射性同位素。所得到的复合物可用作放射性成像剂或放射性药物，用于治疗某些肿瘤。
• N.sub.3 S.sub.2 chelating ligands optionally radiolabelled with Tc or
  申请人：Merck & Co., Inc.

  公开号：US05632969A1

  公开（公告）日：1997-05-27

  Novel N.sub.3 S.sub.2 chelating ligands can be chelated to a radiodetectable element, Tc or Re, and are useful for radiolabeling peptides. A group of peptides especially useful are somatostatin derivatives which are valuable of the selective detection or treatment of tumors with somatostatin receptors.

  新型N.sub.3 S.sub.2螯合配体可以与放射性元素Tc或Re形成螯合物，对于放射性标记肽类非常有用。一组特别有用的肽类是生长抑素衍生物，它们对于选择性检测或治疗具有生长抑素受体的肿瘤非常有价值。