4-(正丁氧基羰基)苯基异氰酸酯 | 102561-47-7

• 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: 4-(正丁氧基羰基)苯基异氰酸酯
• 中文别名: 4-异氰酸基苯甲酸丁酯
• 英文名称: 4-n-butoxycarbonylphenyl isocyanate
• 英文别名: p-butoxycarbonylphenyl isocyanate；n-butyl 4-isocyanatobenzoate；4-butoxycarbonylphenyl isocyanate；4-(carbobutoxy)phenyl isocyanate；4-carbobutoxyphenyl isocyanate；butyl 4-isocyanato-benzoate；Butyl 4-isocyanatobenzoate
• CAS: 102561-47-7
• 化学式: C₁₂H₁₃NO₃
• mdl: MFCD00037043
• 分子量: 219.24
• InChiKey: PVCGQSQNUXNTNA-UHFFFAOYSA-N

物化性质

• 沸点：
  295 °C(lit.)
• 密度：
  1.105 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与水、酒精、胺类物质、热源以及氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S23,S26,S36/37/39,S45
• 危险类别码：
  R20/22,R36/37/38,R42
• 海关编码：
  2929109000
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  UN 2206 6.1/PG 3
• 储存条件：
  密封储存，存放在阴凉、干燥的仓库中。应远离氧化剂、热源、水源和湿气，并常使用惰性气体进行保护。

反应信息

• 作为反应物：
  描述：

  N,N-二乙基尼哌丁酰胺 、 4-(正丁氧基羰基)苯基异氰酸酯 以 氯仿 为溶剂， 反应 3.0h， 生成 Butyl 4-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
  参考文献：
  名称：

  Discovery of antirhinoviral leads by screening a combinatorial library of ureas prepared using covalent scavengers

  摘要：

  Solution phase parallel synthesis of equimolar mixtures of ureas was accomplished using a solid-supported ''covalent scavenger'' (aminomethylpolystyrene) to remove isocyanate impurities. Screening of these purified mixtures for antirhinoviral activity in a whole cell assay and subsequent deconvolution of hit mixtures afforded novel antirhinoviral agents with low cytotoxicities. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00560-4
• 作为产物：
  描述：

  对氨基苯甲酸丁酯 、 三光气 在 三乙胺 作用下， 以 苯 为溶剂， 以48%的产率得到4-(正丁氧基羰基)苯基异氰酸酯
  参考文献：
  名称：

  Quantitative structure-activity relationships of insecticidal pyrazolines

  摘要：

  AbstractMethyl 3‐(4‐chlorophenyl)‐4‐methyl‐1‐[N‐(4‐substituted pheny1)carba‐moy1]‐2‐pyrazoline‐4‐carboxylates and related compounds were prepared. Their convulsant activity was determined as the minimum dose required to bring about the symptom within 1 h after injection against male adult American cockroaches, Periplaneta americana (L.). Insecticidal activity with metabolic inhibitors for oxidation and hydrolysis was measured 24 h after injection of the test compounds. Variations in each of the activities were analysed by using physicochemical substituent parameters and regression analysis. The findings indicated that the greater the hydrophobicity and the more the electron‐withdrawing property of the substituents, the higher were the activities. Variations in each of the two activities were parabolically related to the STERIMOL width parameter with an optimum value of about zero.

  DOI：

  10.1002/ps.2780420406

文献信息

• PRODRUGS OF OPIOIDS AND USES THEREOF
  申请人：Franklin Richard

  公开号：US20110190267A1

  公开（公告）日：2011-08-04

  The present invention concerns prodrugs of opioid analgesics and pharmaceutical compositions containing such prodrugs. Methods for providing more consistent pain relief by increasing the bioavailability of the opioid analgesic with the aforementioned prodrugs are provided. The invention also provides for decreasing the adverse GI side effects of opioid analgesics.

  本发明涉及阿片类镇痛药的前药以及含有此类前药的药物组合物。本发明提供了通过前述前药增加阿片类镇痛药的生物利用度，从而提供更一致的疼痛缓解方法。该发明还提供了减少阿片类镇痛药对胃肠道的副作用的方法。
• 异氰酸酯、苯甲酸及肉桂酸取代的滇南洋耳菊 内酯类似物及其合成与应用
  申请人：中国人民解放军第二军医大学

  公开号：CN104926761B

  公开（公告）日：2017-03-29

  本发明涉及医药技术领域，本发明提供了一类异氰酸酯、苯甲酸及肉桂酸取代的滇南洋耳菊内酯类似物，本发明还提供了上述滇南洋耳菊内酯类似物合成方法与在制备抗炎药物中的应用。本发明化合物经细胞抗炎活性及细胞毒性实验，结果证明，本发明化合物具有很好的抑制巨噬细胞RAW264.7产生NO的活性；且细胞毒性较低。因此，本发明化合物具有较好的抗炎活性，并且存在低毒性化合物，可作为新的抗炎药物。
• [EN] AZEPINOINDOLE AND PYRIDOINDOLE DERIVATIVES AS PHARMACEUTICAL AGENTS<br/>[FR] DERIVES D'AZEPINOINDOLE ET DE PYRIDOINDOLE UTILISES COMME AGENTS PHARMACEUTIQUES
  申请人：X CEPTOR THERAPEUTICS INC

  公开号：WO2003099821A1

  公开（公告）日：2003-12-04

  The present invention is directed to compounds of formula (I) and formula (II): formula (I) and (II), wherein R1-R8, A and n are as described in the description. These compounds are used in pharmaceutical compositions and methods for modulating the activity of orphan nuclear receptors.

  本发明涉及化合物的公式（I）和公式（II）：公式（I）和（II），其中R1-R8，A和n如描述中所述。这些化合物用于制备药物组合物，并用于调节孤儿核受体的活性的方法。
• [EN] COMPOUND CONTAINING BASIC GROUP AND USE THEREOF<br/>[FR] COMPOSÉ CONTENANT UN GROUPE BASIQUE ET UTILISATION
  申请人：ONO PHARMACEUTICAL CO

  公开号：WO2006022454A1

  公开（公告）日：2006-03-02

  A compound represented by the general formula (I-0): (I-0) (wherein the symbols are as defined in the description), a salt thereof, N-oxide form thereof, or solvate thereof, or a prodrug of any of these; and a medicinal use of these. The compound has CXCR4 antagonistic activity and is hence useful, e.g., as a preventive and/or therapeutic agent for CXCR4-mediated diseases, e.g., inflammatory/immunologic diseases (e.g., articular rheumatism, arthritis, retinopathy, pulmonary fibrosis, and rejection reactions against transplanted organs), allergic diseases, infectious diseases (e.g., human immunodeficiency virus infection and acquired immunological deficiency syndrome), mental/nervous diseases, brain diseases, cardiac/vascular diseases, metabolic diseases, and carcinomatous diseases (e.g., cancers and cancer metastasis), or as an agent for regenerative medicine.

  一种由通式(I-0):(I-0)表示的化合物（其中符号如描述中所定义），其盐，N-氧化物形式，或溶剂合物，或这些的前药；以及这些的药用。该化合物具有CXCR4拮抗活性，因此可用作预防和/或治疗CXCR4介导的疾病，例如炎症/免疫疾病（例如关节风湿病，关节炎，视网膜病变，肺纤维化和对移植器官的排斥反应），过敏疾病，传染病（例如人类免疫缺陷病毒感染和获得性免疫缺陷综合症），精神/神经疾病，脑疾病，心脏/血管疾病，代谢疾病以及癌症疾病（例如癌症和癌症转移），或作为再生医学的药物。
• Syntheses and Applications of (Thio)Urea-Containing Chiral Quaternary Ammonium Salt Catalysts
  作者：Johanna Novacek、Mario Waser

  DOI：10.1002/ejoc.201301594

  日期：2014.2

  bifunctional (thio)urea-containing quaternary ammonium salts based on easily obtainable chiral backbones. Among the different classes of catalysts that were successfully synthesized, those based on trans-1,2-cyclohexane diamine were found to be the most powerful for the asymmetric α-fluorination of β-keto esters. Selectivities up to 93:7 could be obtained by using only 2 mol-% of the optimized catalyst. The

  我们在此报告了我们基于易于获得的手性骨架获得一类新的系统修饰的含（硫）脲的季铵盐的努力。在成功合成的不同类别的催化剂中，发现基于反式-1,2-环己二胺的催化剂对β-酮酯的不对称α-氟化作用最强。仅使用 2 mol-% 的优化催化剂即可获得高达 93:7 的选择性。这些催化剂的双功能性质的重要性通过使用简化的单功能催化剂类似物的对照实验得到证明，该类似物仅产生几乎外消旋的产物。