4-(tert-Butyloxycarbonylaminomethyl)-3-chlorobenzoic Acid | 165528-69-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(tert-Butyloxycarbonylaminomethyl)-3-chlorobenzoic Acid
• 英文别名: 4-[(t-butoxycarbonyl)aminomethyl]-3-chlorobenzoic acid；4-(((tert-Butoxycarbonyl)amino)methyl)-3-chlorobenzoic acid；3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
• CAS: 165528-69-8
• 化学式: C₁₃H₁₆ClNO₄
• 分子量: 285.727
• InChiKey: ZUNRWCIMDCYBIQ-UHFFFAOYSA-N

物化性质

• 沸点：
  448.2±40.0 °C(Predicted)
• 密度：
  1.269±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(tert-Butyloxycarbonylaminomethyl)-3-chlorobenzoic Acid 在 盐酸 、 4-二甲氨基吡啶 、 lithium hydroxide 、 二乙基异丙基胺 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (2S,4R)-1-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
  参考文献：
  名称：

  Non-peptide oxytocin agonists

  摘要：

  A library of compounds targeted to the vasopressin/oxytocin family of receptors was screened for activity at a cloned human oxytocin receptor using a reporter gene assay. Potency and selectivity were optimised to afford compound 39, EC50 = 33 nM. This series of compounds represents the first disclosed, non-peptide, low molecular weight agonists of the hormone oxytocin (OT). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.107
• 作为产物：
  描述：

  3-氯-4-甲基苯甲酸甲酯 在 sodium hydroxide 、 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 氨 作用下， 以 1,4-二氧六环 、 四氯化碳 、 乙醇 为溶剂， 生成 4-(tert-Butyloxycarbonylaminomethyl)-3-chlorobenzoic Acid
  参考文献：
  名称：

  Non-peptide oxytocin agonists

  摘要：

  A library of compounds targeted to the vasopressin/oxytocin family of receptors was screened for activity at a cloned human oxytocin receptor using a reporter gene assay. Potency and selectivity were optimised to afford compound 39, EC50 = 33 nM. This series of compounds represents the first disclosed, non-peptide, low molecular weight agonists of the hormone oxytocin (OT). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.107

文献信息

• IMIDAZOLE CARBOXAMIDES
  申请人：Khilevich Albert

  公开号：US20100016373A1

  公开（公告）日：2010-01-21

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same and processes for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物，其药物组合物，使用方法以及制备方法。
• ALICYCLIC HETEROCYCLIC COMPOUND
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：EP1970373A1

  公开（公告）日：2008-09-17

  An alicyclic heterocyclic compound represented by the following formula or a pharmaceutically acceptable salt thereof: wherein ring A is a heterocyclic ring, ring B is a carbocyclic ring, a heterocyclic ring etc., P1 and P2 are CH or N, q and r are 0 to 2, X is -NH-, -O-, -CH2-, etc., Y is -CH2-, -CO-, -SO2-, etc., Z is -CO-, -SO2-, etc., and R3 is carbocyclic group, heterocyclic group, hydroxyl, alkoxy or amino, is useful as a controlling agent of the function of CCR4 useful for the prevention or treatment for bronchial asthma, atopic dermatitis, etc.

  以下是该公式表示的脂环杂环化合物或其药用可接受盐： 其中环A是杂环，环B是碳环，杂环等，P1和P2是CH或N，q和r为0至2，X为-NH-，-O-，-CH2-等，Y为-CH2-，-CO-，-SO2-等，Z为-CO-，-SO2-等，R3为碳环基团，杂环基团，羟基，烷氧基或氨基， 可用作CCR4功能的控制剂，用于预防或治疗支气管哮喘，特应性皮炎等。
• [EN] HETEROCYCLIC CONDENSED COMPOUNDS USEFUL AS ANTIDIURETIC AGENTS<br/>[FR] COMPOSES CONDENSES HETEROCYCLIQUES UTILISES EN TANT QU'ANTIDIURETIQUES
  申请人：FERRING BV

  公开号：WO2006018443A1

  公开（公告）日：2006-02-23

  The invention concerns compounds according to general formulae 1, wherein G1 is an amine. Compounds according to the invention are vasopressin V2 receptor agonists. Pharmaceutical compositions of the compounds are useful as antidiuretic agents.

  这项发明涉及通式1中的化合物，其中G1是胺基。根据该发明的化合物是抗利尿激素V2受体激动剂。这些化合物的药物组合物可用作抗利尿剂。
• Condensed azepines as vasopressin agonists
  申请人：——

  公开号：US20030087892A1

  公开（公告）日：2003-05-08

  This invention provides novel compounds according to general formula (1) wherein A is a bicyclic or tricyclic azepine derivative, V 1 and V 2 are both H, OMe or F, or one of V 1 and V 2 is Br, Cl, F, OH, OMe, OBn, OPh, O-acyl, N 3 , NH 2 , NHBn or NH-acyl and the other is H, or V 1 and V 2 together are ═O, —O(CH 2 ) p O— or —S(CH 2 ) p S—; W 1 is either O or S; X 1 and X 2 are both H, or together are ═O or ═S; Y is OR 5 or NR 6 R 7 ; R 1 , R 2 , R 3 and R 4 are independently selected from H, lower alkyl, lower alkyloxy, F, Cl and Br; R 5 is selected from H and lower alkyl; R 6 and R 7 are independently selected from H and lower alkyl, or together are —(CH 2 ) n ; n=3, 4, 5, 6; and p is 2 or 3. The compounds are agonists at the vasopressin V2 receptor and are useful as antidiuretics and procoagulants. The invention further comprises pharmaceutical compositions incorporating these vasopressin agonists, which compositions are particularly useful in the treatment of central diabetes insipidus, nocturnal enuresis and nocturia.

  该发明提供了根据一般式（1）的新化合物，其中A是具有双环或三环氮杂丙烷衍生物，V1和V2均为H、OMe或F，或者V1和V2中的一个为Br、Cl、F、OH、OMe、OBn、OPh、O-酰基、N3、NH2、NHBn或NH-酰基，另一个为H，或者V1和V2一起是═O、—O(CH2)pO—或—S(CH2)pS—；W1为O或S；X1和X2均为H，或者一起为═O或═S；Y为OR5或NR6R7；R1、R2、R3和R4独立地选自H、低碳烷基、低烷氧基、F、Cl和Br；R5选自H和低碳烷基；R6和R7独立地选自H和低碳烷基，或者一起为—(CH2)n；n=3、4、5、6；p为2或3。这些化合物是抗利尿素和促凝剂，在抗利尿素和促凝剂方面具有用途。该发明还包括包含这些抗利尿素激动剂的药物组合物，这些组合物在治疗中枢尿崩症、夜尿症和夜尿症方面特别有用。
• benzamide derivatives as oxytocin agonists and vasopressin antagonists
  申请人：Ferring B.V.

  公开号：EP1449844A1

  公开（公告）日：2004-08-25

  Novel compounds according to general formula 1, wherein G1 is NR5R6 or a fused polycyclic group that are specific OT receptor agonists and/or Via receptor antagonists. Pharmaceutical compositions comprising such compounds are useful in the treatment of, inter alia, primary dysmenorrhoea.

  根据一般公式1，新化合物中G1为NR5R6或特定的OT受体激动剂和/或Via受体拮抗剂的融合多环基团。包含这类化合物的药物组合物在治疗原发性痛经等方面是有用的。