N-(3-hydroxypropyl)-β-alanine | 55937-35-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(3-hydroxypropyl)-β-alanine
• 英文别名: 7-hydroxy-4-azaheptanoic acid；N-(3-hydroxypropyl)-beta-alanine；3-(3-hydroxypropylamino)propanoic acid
• CAS: 55937-35-4
• 化学式: C₆H₁₃NO₃
• mdl: MFCD12173563
• 分子量: 147.174
• InChiKey: QNKCOWNLFCGNPL-UHFFFAOYSA-N

物化性质

• 熔点：
  132 °C(Solv: ethanol (64-17-5))
• 沸点：
  335.3±27.0 °C(Predicted)
• 密度：
  1.145±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -3.3
• 重原子数：
  10
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(3-hydroxypropyl)-β-alanine 在 硝酸 作用下， 反应 18.0h， 以65%的产率得到N-[3-(nitrooxy)propyl]-β-alanine nitrate
  参考文献：
  名称：

  [EN] QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS
  [FR] COMPOSÉS DONNEURS D'OXYDE NITRIQUE À BASE DE QUINONE

  摘要：

  本发明涉及具有醌基结构的一氧化氮供体化合物，它们的制备方法以及它们在治疗和/或预防青光眼和眼压升高方面的用途。

  公开号：

  WO2015155234A1
• 作为产物：
  描述：

  β-丙内酯 、 3-氨基-1-丙醇 以 乙腈 为溶剂， 以66%的产率得到N-(3-hydroxypropyl)-β-alanine
  参考文献：
  名称：

  Pratt, John A. E.; Sutherland, Ian O.; Newton, Roger F., Journal of the Chemical Society. Perkin transactions I, 1988, p. 13 - 22

  摘要：

  DOI：

文献信息

• Nickel(II) and copper(II) complexes based on N-(2-carboxyethyl)alkanolamines: Influence of the amino alcohol structure on the coordination sphere of the metal center
  作者：A. V. Pestov、P. A. Slepukhin、O. V. Koryakova、V. N. Charushin

  DOI：10.1134/s107032841404006x

  日期：2014.4

  New nickel(II) complexes based on N-(3-hydroxypropyl)-β-alanine, N-(bis(hydroxymethyl)methyl)-β-alanine, and N-(tris(hydroxymethyl)methyl)-β-alanine are synthesized, and their structures are studied by X-ray diffraction analysis. The coordination spheres of the nickel and copper metal centers in the condensed phase are compared for a series of N-substituted β-alaninate ligands with the regularly changed

  合成了基于N-（3-羟丙基）-β-丙氨酸，N-（双（羟甲基）甲基）-β-丙氨酸和N-（三（羟甲基）甲基）-β-丙氨酸的新型镍（II）配合物通过X射线衍射分析研究了它们的结构。对于一系列N，比较了冷凝相中镍和铜金属中心的配位球具有规则改变的齿状模式的β-丙氨酸取代基。在铜（II）配合物的情况下，链烷醇胺螯合环的尺寸增加或羟甲基的数目提供了非手性配位结构的形成，而镍（II）配合物的结构与尺寸无关烷醇胺螯合环的环氧基或羟甲基的数目，因此提供了外消旋修饰的配合物的形成。
• Disulfur bridge linkers for conjugation of a cell-binding molecule
  申请人：Suzhou M-Conj Biotech Co., Ltd.

  公开号：US10292961B2

  公开（公告）日：2019-05-21

  The present invention relates to novel disulfur bridge linkers containing hydrazine used for the specific conjugation of compounds/cytotoxic agents to a cell-binding molecule, through bridge linking a pair of thiols on the cell-binding molecule. The invention also relates to methods of making such linkers, and of using such linkers in making homogeneous conjugates, as well as of application of the conjugates in treatment of cancers, infections and autoimmune disorders.

  本发明涉及新型含肼二硫桥连接体，用于通过桥接细胞结合分子上的一对硫醇，将化合物/细胞毒剂与细胞结合分子特异性连接。本发明还涉及制造这种连接体的方法、使用这种连接体制造均相共轭物的方法，以及应用这种共轭物治疗癌症、感染和自身免疫性疾病的方法。
• PRATT, JOHN A. E.;SUTHERLAND, IAN O.;NEWTON, ROGER F., J. CHEM. SOC. PERKIN TRANS.,(1988) N 1, 13-22
  作者：PRATT, JOHN A. E.、SUTHERLAND, IAN O.、NEWTON, ROGER F.

  DOI：——

  日期：——
• Crystal structure of N-(3-hydroxypropyl)-β-alanine and Bis(N-(3-hydroxypropyl)-β-alaninato)dicopper(II) [Cu2 (Pro-ala)2]
  作者：A. V. Pestov、P. A. Slepukhin、L. S. Molochnikov、M. A. Ezhikova、M. I. Kodess、Yu. G. Yatluk

  DOI：10.1134/s0036023610020117

  日期：2010.2

  N-(3-Hydroxypropyl)-beta-alanine was synthesized by the reaction of 3-aminopropanol with acrylic acid. From this ligand and basic copper carbonate, bis(N-(3-hydroxypropyl)-beta-alaninato)dicopper(II) [Cu-2(C6H11NO3)(2)] was obtained. The structures of the chelating agent and the copper complex were studied by X-ray diffraction. The Cu(II) coordination polyhedron is a distorted square pyramid. Each ligand forms six-membered beta-alaninate and propanolamine chelate rings. The propoxy group functions as a bridge. In the crystal structure, the molecules form intermolecular coordination bonds C=O -> Cu, which are perpendicular to the layers. The EPR signal typical of dimeric copper complexes is not observed due to low occupancy of the excited paramagnetic triplet state. The weak paramagnetic signal from monomeric copper complex allowed recording of the H-1 NMR spectrum of [Cu-2(Pro-ala)(2)] with characteristic line broadening and contact shift. It follows from the obtained data that on dissolution, the complex dissociates by 40% to give monomeric copper complexes.
• CONJUGATION LINKERS, CELL BINDING MOLECULE-DRUG CONJUGATES CONTAINING THE LINKERS, METHODS OF MAKING AND USES SUCH CONJUGATES WITH THE LINKERS
  申请人：Hangzhou DAC Biotech Co., Ltd.

  公开号：US20210308277A1

  公开（公告）日：2021-10-07

  The present invention relates to linkers having a group of propiolyl, substituted acryl(acryloyl), or disubstituted propanoyl, and using such linkers for the conjugation of compounds, in particular, cytotoxic agents to a cell-binding molecule.