3-Heptyl nitrate | 4459-12-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3-Heptyl nitrate
• 英文别名: 3-nitro-heptane；3-Nitro-heptan；3-Nitroheptan；5-Nitroheptane；3-nitroheptane
• CAS: 4459-12-5
• 化学式: C₇H₁₅NO₂
• 分子量: 145.202
• InChiKey: WOTABXJRUXEEHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-nitro-hept-3-ene 在 盐酸 、 tin(ll) chloride 作用下， 以 甲醇 为溶剂， 生成 3-Heptyl nitrate
  参考文献：
  名称：

  Dornow,A.; Mueller,A., Chemische Berichte, 1960, vol. 93, p. 32 - 40

  摘要：

  DOI：

文献信息

• Facile access to nitroalkanes: Nitration of alkanes by selective C H nitration using metal nitrate, catalyzed by in-situ generated metal oxide
  作者：Ling Peng、Haoyu Peng、Na Li、Wenzhou Zhong、Liqiu Mao、Kuiyi You、Dulin Yin

  DOI：10.1016/j.catcom.2020.106035

  日期：2020.7

  strategy to streamline the preparation of functional molecules. Herein, we describe an operationally simple and effective alkane C − H nitration reaction to access versatile nitroalkanes without cleavage of the C − C skeleton. Nontoxic and inexpensive metal nitrate (Fe(NO3)3·9H2O) plays a dual role as catalyst precursors as well as nitro sources for the transformation. Experimental evidence and theoretical

  惰性烷烃的直接C H功能化是简化功能分子制备的重要策略。本文中，我们描述了一种操作简单有效的烷烃CH硝化反应，可在不裂解CC骨架的情况下获得通用的硝基烷。无毒且廉价的金属硝酸盐（Fe（NO 3）3 ·9H 2 O）既充当催化剂前体又充当转化的硝基源，起着双重作用。实验证据和理论模型表明，氧化铁的形成是烷烃CH和NO 2活化的关键催化物种，这有利于逐步形成初始烷基自由基的自由基机理。
• PROCESS FOR THE MANUFACTURE OF NITRATED HYDROCARBONS
  申请人：Trauth Daniel M.

  公开号：US20110092750A1

  公开（公告）日：2011-04-21

  Provided is a process for making nitrated hydrocarbons by reacting aqueous nitric acid with a hydrocarbon feedstock and a carboxylic acid under specific reaction conditions.

  提供了一种制备硝化碳氢化合物的过程，通过在特定反应条件下将水溶性硝酸与碳氢原料和羧酸反应。
• Lithium- und Kupfer-Derivate von ?,?-doppeldeprotonierten Nitroalkanen. - Erzeugung, Eigenschaften und Umsetzungen mit Alkyl- und Allylhalogeniden
  作者：Dieter Seebach、Friedrich Lehr

  DOI：10.1002/hlca.19790620721

  日期：1979.10.31

  Lithium- and copper-derivatives of α,α-doubly deprotonated nitroalkanes. Generation, properties and reactions with alkyl- and allylhalides12

  α，α双重去质子化的硝基烷的锂和铜衍生物。烷基卤和烯丙基卤的产生，性质和反应1 2
• Alkyl Nitrate, Hydroxyalkyl Nitrate, and Hydroxycarbonyl Formation from the NO<i>_x</i>−Air Photooxidations of C₅−C₈ <i>n</i>-Alkanes
  作者：Janet Arey、Sara M. Aschmann、Eric S. C. Kwok、Roger Atkinson

  DOI：10.1021/jp003292z

  日期：2001.2.1

  from n-hexane, n-heptane, and n-octane were measured by GC-FID, with the sum of the isomeric alkyl nitrates being 0.141 ± 0.020, 0.178 ± 0.024, and 0.226 ± 0.032, respectively. These alkyl nitrate yields are ∼35% lower than previous data reported from this laboratory in the early 1980s. Using negative ion atmospheric pressure chemical ionization with the addition of pentafluorobenzyl alcohol to study the

  OH 自由基与正烷烃正戊烷通过正辛烷在 298 ± 2 K 和空气大气压下的气相反应产物已经使用带有火焰离子化检测 (GC-FID) 的气相色谱法、组合气体进行了研究色谱-质谱（GC-MS）和原位大气压电离串联质谱。用 GC-FID 测定了正己烷、正庚烷和正辛烷生成硝酸烷基酯的产率，异构硝酸烷基酯的总和分别为 0.141 ± 0.020、0.178 ± 0.024 和 0.226 ± 0.032。这些硝酸烷基酯的产率比该实验室在 1980 年代初报告的先前数据低约 35%。
• Hiv Inhibiting 1,2,4-Triazin-6-One Derivatives
  申请人：Hoornaert Georges Joseph Cornelius

  公开号：US20090012092A1

  公开（公告）日：2009-01-08

  The present invention relates to HIV replication inhibitors of formula a N-oxide, a pharmaceutically acceptable addition salt, a quaternary amine or a stereochemically isomeric form thereof, wherein ring A and ring B represent phenyl, pyridyl, pyridazinyl, pyrimidinyl or pyrazinyl; n and m are 1 to 4; R 1 represents hydrogen; aryl; formyl; C 1-6 alkylcarbonyl; C 1-6 alkyloxycarbonyl; optionally substituted C 1-6 alkyl; C 1-6 alkyloxyC 1-6 alkylcarbonyl substituted with C 1-6 alkyloxycarbonyl; R 2 or R 4 represents hydrogen; hydroxy; halo; optionally substituted C 1-6 alkyl; optionally substituted C 2-6 alkenyl; optionally substituted C 2-6 alkynyl; C 3-7 cycloalkyl; C 1-6 alkyloxy; C 1-6 alkyloxycarbonyl; C 1-6 alkylcarbonyloxy; carboxyl; cyano; nitro; amino; mono- or di(C 1-6 alkyl)amino; polyhaloC 1-4 alkyl; polyhaloC 1-4 alkyloxy; polyhaloC 1-4 alkylthio; —S(═O) p R 6 ; —NH—S(═O) p R 6 ; —C(═O)R 6 ; —NHC(═O)H; —C(═O)NHNH 2 ; NHC(═O)R 6 ; C(═NH)R 6 ; or R 7 ; R 2a or R 3 represents cyano; aminocarbonyl; amino; halo; NHR 13 ; NR 13 R 14 —C(═O)—NHR 13 ; —C(═O)—NR 13 R 14 ; —C(═O)—R 15 ; —CH═N—NH—C(═O)—R 16 ; optionally substituted C 1-6 alkyl; optionally substituted C 1-6 alkyloxy; optionally substituted C 1-6 alkyloxyC 1-6 alkyl; optionally substituted C 2-6 alkenyl; optionally substituted C 2-6 alkynyl; —C(═N—O—R 8 )—C 1-4 alkyl; R 7 or —X 3 —R 7 ; X 1 or X 2 represents —NR 1 —; —NH—NH—; —N═N—; —O—; —C(═O)—; —C 1-4 alkanediyl-; —CHOH—; —S—; —S(═O) p —; —X 4 —C 1-4 alkanediyl-; —C 1-4 alkanediyl-X 4 —; or —C 1-4 alkanediyl-X 4 —C 1-4 alkanediyl-; their use as a medicine, their use for the manufacture of a medicament for the treatment or the prevention of HIV infection; their processes for preparation and pharmaceutical compositions comprising them.

  本发明涉及公式a的HIV复制抑制剂，其为N-氧化物、药学上可接受的加成盐、季铵盐或其立体化学异构体形式，其中环A和环B代表苯基、吡啶基、吡嗪基、嘧啶基或吡嗪基；n和m为1至4；R1代表氢；芳基；甲酰基；C1-6烷基羰基；C1-6烷氧羰基；可选取代的C1-6烷基；C1-6烷氧基C1-6烷基羰基，其被C1-6烷氧羰基取代；R2或R4代表氢；羟基；卤素；可选取代的C1-6烷基；可选取代的C2-6烯基；可选取代的C2-6炔基；C3-7环烷基；C1-6烷氧基；C1-6烷氧羰基；C1-6烷基羰酰氧基；羧基；氰基；硝基；氨基；单烷基或双烷基(C1-6)氨基；多卤素C1-4烷基；多卤素C1-4烷氧基；多卤素C1-4烷硫基；-S(═O)pR6；-NH-S(═O)pR6；-C(═O)R6；-NHC(═O)H；-C(═O)NHNH2；NHC(═O)R6；C(═NH)R6；或R7；R2a或R3代表氰基；氨基羰基；氨基；卤素；NHR13；NR13R14-C(═O)-NHR13；-C(═O)-NR13R14；-C(═O)-R15；-CH═N-NH-C(═O)-R16；可选取代的C1-6烷基；可选取代的C1-6烷氧基；可选取代的C1-6烷氧基C1-6烷基；可选取代的C2-6烯基；可选取代的C2-6炔基；-C(═N-O-R8)-C1-4烷基；R7或-X3-R7；X1或X2代表-NR1-；-NH-NH-；-N═N-；-O-；-C(═O)-；-C1-4烷二基-；-CHOH-；-S-；-S(═O)p-；-X4-C1-4烷二基-；-C1-4烷二基-X4-；或-C1-4烷二基-X4-C1-4烷二基-；其作为药物的用途，其用于制造用于治疗或预防HIV感染的药物，其制备过程和包含它们的制药组合物。