6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-2-oxo-2H-benzopyran | 181073-95-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 3,4-二氢香豆素
• 英文名称: 6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-2-oxo-2H-benzopyran
• 英文别名: tert-butyl (3,4-dihydro-2-oxo-2H-1-benzopyran-6-yl)carbamate；6-(t-butoxy-carbonylamino)-2-chromanone；6-(tert-butyloxycarbonylamino)chroman-2-one；6-(t-Butoxycarbonylamino)-2-chromanone；tert-butyl N-(2-oxo-3,4-dihydrochromen-6-yl)carbamate
• CAS: 181073-95-0
• 化学式: C₁₄H₁₇NO₄
• 分子量: 263.293
• InChiKey: KBIZVPUQECARAT-UHFFFAOYSA-N

物化性质

• 沸点：
  361.5±31.0 °C(Predicted)
• 密度：
  1.237±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-2-oxo-2H-benzopyran 在 二异丁基氢化铝 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 26.5h， 生成 6-[(4-cyanobenzoyl)amino]-2[2H]-chromaneacetic acid ethyl ester
  参考文献：
  名称：

  Fused Bicyclic Gly-Asp β-Turn Mimics with Specific Affinity for GPIIb-IIIa

  摘要：

  Disubstituted isoquinolones 2 and 3 have affinity for GPIIb-IIIa and represent leads for further structural evaluation. Structure-activity studies centered on the bicyclic beta-turn mimic contained in these molecules indicated that this moiety could accommodate a variety of modifications. Specifically, monocyclic, 6,5-bicyclic, and 6,7-bicyclic structures provide compounds with affinity for GPIIb-IIIa. Within the 6,6-series, isoquinoline, tetralin, tetralone, and benzopyran nuclei yield potent antagonists that are specific for GPIIb-IIIa. Attachment of the arginine isostere (benzamidine) to the supporting nucleus can be accomplished with an ether or amide linkage, although the latter enhances activity. Several compounds in this series provided measurable blood levels after oral dosing. Conversion of the acid moiety in these molecules to an ester generally provided compounds which gave greater systemic exposure after oral administration. Absolute bioavailabilities in the rat for the ethyl ester prodrug derivatives of the tetralin, tetralone, and benzopyran analogues of 3 were 28%, 23%, and 24%, respectively.

  DOI：

  10.1021/jm990365y
• 作为产物：
  描述：

  Pd-C 、 香豆素 在 氢气 、 溶剂黄146 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 以21 g (25%)的产率得到6-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-2-oxo-2H-benzopyran
  参考文献：
  名称：

  Glycoprotein IIb/IIIa antagonists

  摘要：

  该发明涉及具有由两个融合的六元环组成的核的某些双环化合物，例如苯并吡喃、异喹啉、异喹酮、四氢萘、二氢萘或四酮，这些化合物被取代为既具有碱性功能又具有酸性功能，对抑制血小板聚集具有用处。

  公开号：

  US05731324A1

文献信息

• Synthesis of 2-Acyl substituted chromanes and intermediates thereof
  申请人：——

  公开号：US20030233002A1

  公开（公告）日：2003-12-18

  Novel processes for producing enantiomerically enriched and enantiomerically pure compositions of 2-acyl substituted chromane compounds, and 2-acylchromane compounds that are intermediates for producing platelet aggregation inhibitors and/or are themselves potent platelet aggregation inhibitors are disclosed. Further disclosed are processes for producing salts such as acid addition salts for such enantiomerically enriched compositions.

  本发明揭示了用于生产富含对映体和对映纯2-酰基取代基色酮化合物的新工艺，以及用于生产血小板聚集抑制剂的中间体2-酰基色酮化合物和/或它们本身是有效的血小板聚集抑制剂的工艺。还揭示了用于生产酸盐等对这些富含对映体的成分的工艺。
• Methods for producing amino-substituted chromanes
  申请人：——

  公开号：US20040014804A1

  公开（公告）日：2004-01-22

  Disclosed are processes for producing benzopyran compounds, reduced 2-(chroman-2-yl) acetic acid compounds and 2-(6-aminochroman-2-yl)acetic acid esters which are intermediates for producing platelet aggregation inhibitors and/or are themselves potent platelet aggregation inhibitors.

  本发明涉及生产苯并吡喃化合物、还原的2-(色满-2-基)乙酸化合物和2-(6-氨基色满-2-基)乙酸酯的过程，这些化合物是生产血小板聚集抑制剂的中间体和/或本身是有效的血小板聚集抑制剂。
• Synthesis of 2-acyl substituted chromanes and intermediates thereof
  申请人：Kanter James

  公开号：US06903227B2

  公开（公告）日：2005-06-07

  Novel processes for producing enantiomerically enriched and enantiomerically pure compositions of 2-acyl substituted chromane compounds, and 2-acylchromane compounds that are intermediates for producing platelet aggregation inhibitors and/or are themselves potent platelet aggregation inhibitors are disclosed. Further disclosed are processes for producing salts such as acid addition salts for such enantiomerically enriched compositions.

  本发明揭示了用于生产对映富集和对映纯的2-酰基取代的色满类化合物和2-酰基色满化合物的新工艺，这些化合物是用于生产血小板聚集抑制剂和/或本身是有效的血小板聚集抑制剂的中间体。进一步揭示了用于生产这种对映富集化合物的盐，例如酸加成盐的工艺。
• METHODS FOR PRODUCING AMINO-SUBSTITUTED CHROMANES
  申请人：Eli Lilly & Company

  公开号：EP1286983A2

  公开（公告）日：2003-03-05
• US6903227B2
  申请人：——

  公开号：US6903227B2

  公开（公告）日：2005-06-07