苄基胍半硫酸盐 | 2211-57-6

• 物质功能分类: 化学试剂 - 有机试剂 - 胍盐
• 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: 苄基胍半硫酸盐
• 中文别名: N-苄基胍乙酸酯
• 英文名称: N-benzylguanidine
• 英文别名: 1-benzylguanidine；benzylguanidine；2-benzylguanidine
• CAS: 2211-57-6
• 化学式: C₈H₁₁N₃
• mdl: MFCD00461648
• 分子量: 149.195
• InChiKey: ABSNGNUGFQIDDO-UHFFFAOYSA-N

物化性质

• 熔点：
  183-186 °C
• 沸点：
  268.1±33.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 危险类别码：
  R22
• 海关编码：
  2925290090
• 储存条件：
  室温和干燥环境中使用。

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
  苄胺	benzylamine	100-46-9	C7H9N	107.155

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	N1-benzyl-N2,N3-diisopropylguanidine	1421333-37-0	C14H23N3	233.357

反应信息

• 作为反应物：
  描述：

  苄基胍半硫酸盐 在 palladium on activated charcoal sodium hydroxide 、 air 、 氢气 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 25.0 ℃ 、101.33 kPa 条件下， 反应 0.5h， 生成 2-Benzylamino-as-triazino(6,5-c)quinoline
  参考文献：
  名称：

  Berenyi, E.; Benko, P.; Zolyomi, G., Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1537 - 1540

  摘要：

  DOI：
• 作为产物：
  描述：

  在 sodium hydride 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 苄基胍半硫酸盐
  参考文献：
  名称：

  Ligustrazine Derivatives. Part 6: Design, Synthesis and Evaluation of Novel Ligustrazinyl Acylguanidine Derivatives as Potential Cardiovascular Agents

  摘要：

  A series of novel Ligustrazinyl acylguanidines was designed, synthesized and evaluated for their protective effect on injured vascular endothelial cell (ECV-304). The preliminary results demonstrated that some compounds possessed more potent activities than that of Ligustrazine in stimulating replication of the injured endothelial cell. Among the active compounds, compounds 8b, 8f and 8l displayed remarkable antioxidative activity with low EC50 values of 0.097, 0.059 and 0.094 mM, respectively. Structure-activity relationships were briefly discussed.

  DOI：

  10.2174/157340612802084243

文献信息

• SUBSTITUTED BENZOXAZOLES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160108027A1

  公开（公告）日：2016-04-21

  The invention relates to substituted benzoxazoles and to processes for their preparation and to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular of cardiovascular disorders, preferably of thrombotic or thromboembolic disorders.

  本发明涉及取代苯并恶唑及其制备方法，以及它们用于制备治疗和/或预防疾病，特别是心血管疾病，尤其是血栓性或血栓性栓塞疾病的药物的应用。
• CHELATE NANOEMULSION FOR MRI
  申请人：Port Marc

  公开号：US20130309176A1

  公开（公告）日：2013-11-21

  The present invention relates to an oil-in-water nanoemulsion composition for MRI, comprising: an aqueous phase, representing 70% to 90% by weight of the composition, advantageously 75% to 85% and more advantageously from 78% to 82% a lipid phase comprising an oil, representing 9.5% to 29.5% by weight of the composition, advantageously 14% to 25% and more advantageously 17% to 21%, a surfactant at the interface between the aqueous and lipid phases, the surfactant comprising at least one amphiphilic paramagnetic metal chelate and optionally an amphiphilic lipid; the total content of surfactant by weight relative to the oil being between 4% and 10% and advantageously between 5% and 8%; the total content of surfactant by weight relative to the composition being between 0.35% and 2.95% and advantageously between 0.5% and 2%; the oil comprising at least 70%, advantageously at least 80%, advantageously at least 95% by weight and especially at least 97% of saturated C6-C18, advantageously C6-C14 and more advantageously C6-C10 fatty acids.

  本发明涉及一种用于磁共振成像的油包水纳米乳液组合物，包括： 水相，表示组合物重量的70%至90%，优选75%至85%，更优选78%至82%； 脂相包括一种油，表示组合物重量的9.5%至29.5%，优选14%至25%，更优选17%至21%； 表面活性剂位于水相和脂相之间的界面上，表面活性剂包括至少一种两性磁性金属螯合物和可选的两性脂质； 相对于油的重量，表面活性剂的总含量在4%至10%之间，优选在5%至8%之间； 相对于组合物的重量，表面活性剂的总含量在0.35%至2.95%之间，优选在0.5%至2%之间； 油包括至少70%，优选至少80%，优选至少95%的饱和C6-C18，优选C6-C14，更优选C6-C10脂肪酸。
• SYNTHESES OF SUBSTITUTED GUANIDINES
  作者：Paul E. Gagnon、Jean L. Boivin、Joseph Zauhar

  DOI：10.1139/v58-211

  日期：1958.10.1

  Ethyl-, propyl-, and benzyl-guanidine nitrates were prepared from amine nitrates and calcium cyanamide or dicyandiamide. Carboxyalkylguanidines were made by condensing the corresponding amino acids with guanidine carbonate in aqueous medium. All the guanidine nitrates, except the benzyl derivative, were converted into the corresponding nitroguanidines by treatment with concentrated sulphuric acid. Esters and metal salts of 1-(α-carboxyalkyl)-2-nitroguanidines were also prepared.

  乙基、丙基和苄基胍硝酸盐是由胺硝酸盐和氰胺钙或二氰胺制备而成的。羧基胍胺是通过在水介质中将相应的氨基酸与碳酸胍胺缩合而成的。除苄基衍生物外，所有的胍硝酸盐都经过浓硫酸处理转化为相应的硝基胍。还制备了1-(α-羧基烷基)-2-硝基胍的酯和金属盐。
• [EN] FUSED RING PYRIMIDONE DERIVATIVES FOR USE IN THE TREATMENT OF HBV INFECTION OR OF HBV-INDUCED DISEASES<br/>[FR] DÉRIVÉS DE PYRIMIDONE À CYCLES FUSIONNÉS DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B OU DE MALADIES INDUITES PAR LE VIRUS DE L'HÉPATITE B
  申请人：JANSSEN SCIENCES IRELAND UNLIMITED CO

  公开号：WO2020182990A1

  公开（公告）日：2020-09-17

  The present application relates to compounds according to Formula (I), pharmaceutical compositions comprising at least one of said compounds, their use as a medicament, and their use in treating chronic hepatitis B virus (HBV) infection. The disclosure further pertains to methods for preparing compounds according to Formula (I).

  本申请涉及按照式(I)的化合物，包括至少一种所述化合物的药物组合物，其作为药物的用途，以及其在治疗慢性乙型肝炎病毒（HBV）感染中的用途。该公开还涉及按照式(I)制备化合物的方法。
• Discovery and initial optimization of 5,5′-disubstituted aminohydantoins as potent β-secretase (BACE1) inhibitors
  作者：Pawel Nowak、Derek C. Cole、Ann Aulabaugh、Jonathan Bard、Rajiv Chopra、Rebecca Cowling、Kristi Y. Fan、Baihua Hu、Steve Jacobsen、Minakshi Jani、Guixan Jin、Mei-Chu Lo、Michael S. Malamas、Eric S. Manas、Rani Narasimhan、Peter Reinhart、Albert J. Robichaud、Joseph R. Stock、Joan Subrath、Kristine Svenson、Jim Turner、Erik Wagner、Ping Zhou、John W. Ellingboe

  DOI：10.1016/j.bmcl.2009.11.052

  日期：2010.1

  8,8-Diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine (1) was identified through HTS, as a weak (micromolar) inhibitor of BACE1. X-Ray crystallographic studies indicate the 2-aminoimidazole ring forms key H-bonding interactions with Asp32 and Asp228 in the catalytic site of BACE1. Lead optimization using structure-based focused libraries led to the identification of low nanomolar BACE1 inhibitors

  通过HTS将8,8-二苯基-2,3,4,8-四氢咪唑并[1,5- a ]嘧啶-6-胺（1）鉴定为BACE1的弱（微摩尔）抑制剂。X射线晶体学研究表明2-氨基咪唑环在BACE1的催化位点与Asp32和Asp228形成关键的H键相互作用。使用基于结构的聚焦库进行的前导优化导致鉴定出具有从S 1到S 3口袋的取代基的低纳摩尔BACE1抑制剂（例如20b）。