(2S)-六氢-2-甲基-1H-1,4-二氮杂卓-1-羧酸叔丁酯 | 1035226-84-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 中文名称: (2S)-六氢-2-甲基-1H-1,4-二氮杂卓-1-羧酸叔丁酯
• 中文别名: (S)-叔丁基-2-甲基-1,4-氮杂环庚烷-1-羧酸；1H-1,4-二氮杂-1-羧酸，六氢-2-甲基-，1,1-二甲基乙酯，(2S)-
• 英文名称: tert-butyl (S)-2-methyl-1,4-diazepane-1-carboxylate
• 英文别名: (S)-tert-butyl 2-methyl-1,4-diazepane-1-carboxylate；(S)-1-Boc-2-Methyl-[1,4]diazepane；tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate
• CAS: 1035226-84-6
• 化学式: C₁₁H₂₂N₂O₂
• 分子量: 214.308
• InChiKey: FPUHWSHGYILARO-VIFPVBQESA-N

物化性质

• 沸点：
  288.3±23.0 °C(Predicted)
• 密度：
  0.980±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  (2S)-六氢-2-甲基-1H-1,4-二氮杂卓-1-羧酸叔丁酯 在 盐酸 、 potassium carbonate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 18.0h， 生成 (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
  参考文献：
  名称：

  [EN] ANNULATED 2-AMINO-3-CYANO THIOPHENES AND DERIVATIVES FOR THE TREATMENT OF CANCER
  [FR] 2-AMINO-3-CYANO THIOPHÈNES ANNELÉS ET LEURS DÉRIVÉS POUR LE TRAITEMENT DU CANCER

  摘要：

  The present invention encompasses compounds of formula (V), wherein R1a, R1b, R2a, R2b, Z, R4, R5, R14, A, p, U, V and W have the meanings given in the claims and specification, their use as inhibitors of KRAS, pharmaceutical compositions and preparations containing such compounds and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.

  公开号：

  WO2023099592A1
• 作为产物：
  描述：

  (S)-2-methyl-1-(2-nitrophenylsulfonyl)-1,4-diazepane 在 10% Pd/C 、 氢气 、 碳酸氢钠 、 potassium carbonate 、 苯硫酚 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 、 乙腈 为溶剂， 反应 21.5h， 生成 (2S)-六氢-2-甲基-1H-1,4-二氮杂卓-1-羧酸叔丁酯
  参考文献：
  名称：

  A Practical Synthesis of (S)-tert-Butyl 3-Methyl-1,4-diazepane-1-carboxylate, the Key Intermediate of Rho–Kinase Inhibitor K-115

  摘要：

  A practical synthesis of (S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate has been established for supplying this key intermediate of Rho-kinase inhibitor K-115 in a multikilogram production. The chiral 1,4-diazepane was constructed by intramolecular Fukuyama-Mitsunobu cyclization of a N-nosyl diamino alcohol starting from the commercially available (S)- or (R)-2-aminopropan-1-ol. In the same manner, an enantiomeric pair of a structural isomer were prepared for demonstration of the synthetic utility.

  DOI：

  10.1055/s-0032-1316771

文献信息

• 一种新型含噻唑类化合物、中间体及其应用
  申请人：苏州美诺医药科技有限公司

  公开号：CN114605404A

  公开（公告）日：2022-06-10

  本发明公开了一种具有式(I)所示的含噻唑类化合物或者其药学上可接受的盐，所述化合物适合用作酪氨酸激酶特别是ITK抑制剂，适于治疗ITK介导的炎性疾病或癌症或自身免疫疾病。
• A Practical Synthesis of (S)-tert-Butyl 3-Methyl-1,4-diazepane-1-carboxylate, the Key Intermediate of Rho–Kinase Inhibitor K-115
  作者：Kimiyuki Shibuya、Noriaki Gomi、Akiyasu Kouketsu、Tadaaki Ohgiya

  DOI：10.1055/s-0032-1316771

  日期：——

  A practical synthesis of (S)-tert-butyl 3-methyl-1,4-diazepane-1-carboxylate has been established for supplying this key intermediate of Rho-kinase inhibitor K-115 in a multikilogram production. The chiral 1,4-diazepane was constructed by intramolecular Fukuyama-Mitsunobu cyclization of a N-nosyl diamino alcohol starting from the commercially available (S)- or (R)-2-aminopropan-1-ol. In the same manner, an enantiomeric pair of a structural isomer were prepared for demonstration of the synthetic utility.
• [EN] ANNULATED 2-AMINO-3-CYANO THIOPHENES AND DERIVATIVES FOR THE TREATMENT OF CANCER<br/>[FR] 2-AMINO-3-CYANO THIOPHÈNES ANNELÉS ET LEURS DÉRIVÉS POUR LE TRAITEMENT DU CANCER
  申请人：[en]BOEHRINGER INGELHEIM INTERNATIONAL GMBH

  公开号：WO2023099592A1

  公开（公告）日：2023-06-08

  The present invention encompasses compounds of formula (V), wherein R1a, R1b, R2a, R2b, Z, R4, R5, R14, A, p, U, V and W have the meanings given in the claims and specification, their use as inhibitors of KRAS, pharmaceutical compositions and preparations containing such compounds and their use as medicaments/medical uses, especially as agents for treatment and/or prevention of oncological diseases.