3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridine-8-carbaldehyde | 917836-50-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridine-8-carbaldehyde
• 英文别名: 3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyridine-8-carbaldehyde
• CAS: 917836-50-1
• 化学式: C₉H₉NO₃
• 分子量: 179.175
• InChiKey: OBHOMUICNURSGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridine-8-carbaldehyde 在 sodium chlorite 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 作用下， 以 水 、 丙酮 为溶剂， 反应 3.5h， 生成 3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyridine-8-carboxylic acid
  参考文献：
  名称：

  JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate

  摘要：

  DOI：

  10.1021/acs.jmedchem.1c00935
• 作为产物：
  描述：

  (3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridin-8-yl)methanol 在 manganese dioxide resultant residue 、 silica gel 、 乙酸乙酯 作用下， 以 氯仿 为溶剂， 反应 2.33h， 以ethyl acetate=1:1 to obtain 2.2 g of 3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridine-8-carbaldehyde as a light yellowish white solid的产率得到3,4-dihydro-2H-(1,4)dioxepino(2,3-c)pyridine-8-carbaldehyde
  参考文献：
  名称：

  NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF

  摘要：

  本发明涉及一种化合物，其通式表示为：[其中，R1代表取代的芳基或杂环基等；X1代表C2-C4烷基或类似基团；X2、X3和X5独立地代表NH、键或类似基团；X4代表低级烷基烷基或键或类似基团；Y1代表可取代的二价脂环烃残基或可取代的二价脂环胺基残基；Z1、Z2、Z3、Z4、Z5和Z6独立地代表氮原子、式为CH的基团或类似基团，但至少其中之一的Z3、Z4、Z5和Z6代表氮原子]或其盐，其作为一种抗菌剂具有应用价值。

  公开号：

  US20090198063A1

文献信息

• Heterocyclic compound or salt thereof and intermediate thereof
  申请人：Toyama Chemical Co., Ltd.

  公开号：US08211908B2

  公开（公告）日：2012-07-03

  Disclosed is a compound represented by the general formula: [wherein R1 represents an aryl or heterocyclic group which may be substituted or the like; X1 represents a C2-C4 alkylene group or the like; X2, X3 and X5 independently represent NH, a bond or the like; X4 represents a lower alkylene group, a bond or the like; Y1 represents a bivalent alicyclic hydrocarbon residue which may be substituted or a bivalent alicyclic amine residue which may be substituted; and Z1, Z2, Z3, Z4, Z5 and Z6 independently represent a nitrogen atom, a group represented by the formula: CH, or the like, provided that at least one of Z3, Z4, Z5 and Z6 represents a nitrogen atom] or a salt thereof, which is useful as an antibacterial agent.

  本发明涉及一种化合物，其通式表示为：[其中R1表示取代的芳基或杂环基等; X1表示C2-C4烷基或类似物; X2、X3和X5独立地表示NH，键或类似物; X4表示较低的烷基或键或类似物; Y1表示可以被取代的二价脂环烃残基或二价脂环胺基残基; Z1、Z2、Z3、Z4、Z5和Z6独立地表示氮原子、由公式CH表示的基团或类似物，但至少有一个Z3、Z4、Z5和Z6表示氮原子]或其盐，其作为一种抗菌剂是有用的。
• NOVEL NITROGENATED HETEROCYCLIC COMPOUND AND SALT THEREOF
  申请人：Kiyoto Taro

  公开号：US20100168418A1

  公开（公告）日：2010-07-01

  A nitrogen-containing heterocyclic compound represented by the general formula: wherein the dashed line represents a single bond or a double bond; R 1 , R 2 , R 3 , R 4 and R 5 independently represent a hydrogen atom, halogen atom, a lower alkyl, aryl, lower alkoxy or monocyclic heterocyclic group which may be substituted or the like; R 6 represents a lower alkyl, aryl, monocyclic heterocyclic, bicyclic heterocyclic or tricyclic heterocyclic group which may be substituted; X 1 represents a lower alkylene group or the like; X 2 represents a lower alkylene, lower alkenylene or lower alkynylene group which may be substituted; X 3 represents an oxygen atom, sulfur atom, a sulfinyl group, sulfonyl group or the like; Y 1 represents a bivalent cyclic group, containing a nitrogen, which may be substituted or the like; and Z 1 represents a nitrogen atom, a carbon atom which may be substituted or the like, or a salt thereof. The compound or salt has a potent antibacterial activity and a high safety, and is therefore useful as an excellent antibacterial agent.

  一种含氮杂环化合物，通式如下：其中虚线代表单键或双键；R1、R2、R3、R4和R5分别独立地代表氢原子、卤素原子、较低的烷基、芳基、较低的烷氧基或可以被取代的单环杂环基等；R6代表较低的烷基、芳基、单环杂环、双环杂环或三环杂环基，可以被取代；X1代表较低的烷基亚基或类似物；X2代表可以被取代的较低烷基、较低烯基或较低炔基亚基；X3代表氧原子、硫原子、亚砜基、磺酰基或类似物；Y1代表含有氮的二价环状基团，可以被取代或类似物；Z1代表氮原子、可以被取代的碳原子或类似物，或其盐。该化合物或盐具有强效的抗菌活性和高度的安全性，因此可用作优良的抗菌剂。
• QUINOLINONES AND QUINOXALINONES AS ANTIBACTERIAL COMPOSITION
  申请人：KIYOTO Taro

  公开号：US20120214990A1

  公开（公告）日：2012-08-23

  A nitrogen-containing heterocyclic compound or pharmaceutically acceptable salt thereof represented by the general formula: which have a potent antibacterial activity and a high safety. Thus, the compounds are useful as antibacterial agents against gram-positive bacteria, gram-negative bacteria and drug resistant bacteria.

  一种含氮杂环化合物，或其药学上可接受的盐，其通式如下：具有强效的抗菌活性和高安全性。因此，这些化合物可用作抗革兰阳性菌、抗革兰阴性菌和抗药性菌的抗菌剂。
• Nitrogen-containing bicyclic compounds useful as antibacterial agents
  申请人：Toyama Chemical Co., Ltd.

  公开号：EP2468743A1

  公开（公告）日：2012-06-27

  A nitrogen-containing heterocyclic compound represented by the general formula: wherein the dashed line represents a single bond or a double bond; R1, R2, R3, R4 and R5 independently represent a hydrogen atom, halogen atom, a lower alkyl, aryl, lower alkoxy or monocyclic heterocyclic group which may be substituted or the like; R6 represents a lower alkyl, aryl, monocyclic heterocyclic, bicyclic heterocyclic or tricyclic heterocyclic group which may be substituted; X1 represents a lower alkylene group or the like; X2 represents a lower alkylene, lower alkenylene or lower alkynylene group which may be substituted; X3 represents an oxygen atom, sulfur atom, a sulfinyl group, sulfonyl group or the like; Y1 represents a bivalent cyclic group, containing a nitrogen, which may be substituted or the like; and Z1 represents a nitrogen atom, a carbon atom which may be substituted or the like, or a salt thereof. The compound or salt has a potent antibacterial activity and a high safety, and is therefore useful as an excellent antibacterial agent.

  一种由通式表示的含氮杂环化合物：其中虚线代表单键或双键；R1、R2、R3、R4和R5独立地代表氢原子、卤素原子、低级烷基、芳基、低级烷氧基或可被取代的单环杂环基团或类似基团；R6代表可被取代的低级烷基、芳基、单环杂环基团、双环杂环基团或三环杂环基团；X1代表低级亚烷基或类似基团；X2 代表可被取代的低级亚烷基、低级亚烯基或低级亚炔基； X3 代表氧原子、硫原子、亚砜基、磺酰基或类似物； Y1 代表可被取代的含氮的二价环基或类似物； Z1 代表氮原子、可被取代的碳原子或类似物，或其盐。该化合物或其盐具有很强的抗菌活性和很高的安全性，因此可用作优良的抗菌剂。
• NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF
  申请人：TOYAMA CHEMICAL CO., LTD.

  公开号：EP2022793B1

  公开（公告）日：2014-06-04