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环丙烷磺酸 | 21297-68-7

中文名称
环丙烷磺酸
中文别名
——
英文名称
cyclopropanesulfonic acid
英文别名
cyclopropane sultone;Cyclopropansulfonsaeure
环丙烷磺酸化学式
CAS
21297-68-7
化学式
C3H6O3S
mdl
——
分子量
122.145
InChiKey
DLTBAYKGXREKMW-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    -0.3
  • 重原子数:
    7
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    1.0
  • 拓扑面积:
    62.8
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2904100000

SDS

SDS:ddf8dd1e4d0ef6c81299cfb8be9d4ad0
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反应信息

  • 作为反应物:
    描述:
    环丙烷磺酸N-Boc-哌嗪N-羟基-7-氮杂苯并三氮唑盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺N,N-二异丙基乙胺 作用下, 以 二氯甲烷 为溶剂, 反应 15.33h, 以97%的产率得到tert-butyl 4-(cyclopropylsulfonyl)piperazine-1-carboxylate
    参考文献:
    名称:
    [EN] HETEROAROMATIC DERIVATIVES AND PHARMACEUTICAL APPLICATIONS THEREOF
    [FR] DÉRIVÉS HÉTÉROAROMATIQUES ET LEURS APPLICATIONS PHARMACEUTIQUES
    摘要:
    公开的是杂芳基衍生物、药物组合物及其在制造用于治疗呼吸道疾病、特别是慢性阻塞性肺病(COPD)的药物中的用途。
    公开号:
    WO2016034134A1
  • 作为产物:
    描述:
    环丙磺酰氯 在 potassium chloride 、 作用下, 生成 环丙烷磺酸
    参考文献:
    名称:
    Organic sulfur mechanisms. 36. Cyclopropanesulfonyl chloride: its mechanisms of hydrolysis and reactions with tertiary amines in organic media
    摘要:
    Cyclopropanesulfonyl chloride (1) has been synthesized and its reactions examined to see if the three-membered ring leads to unusual reactions in either 1 or the corresponding sulfene, cyclopropanethione S,S-dioxide (2). pH-rate profiles, primary kinetic isotope effects (KIE's), and pH-product ratio experiments are in full agreement with mechanisms of hydrolysis of 1 like those of a simple alkanesulfonyl chlorides (J. Am. Chem. Soc. 1992,114,1743-1749), specifically, (a) below pH 7.2 by S(N)2-S reaction with water and (b) above pH 7.3, elimination by hydroxide to form the sulfene (2) which is trapped by (i) water below pH 12.0 and (ii) hydroxide above pH 12.0. The products of the reaction of cyclopropanesulfonyl-1-d chloride (9) with triethylamine and 2-propanol in dichloromethane indicate that most of the reaction goes via 2; the analogous reaction with trimethylamine apparently proceeds by a direct formation of the sulfonylammonium chloride (14) which then yields the alpha-deuterated N,N-dimethyl sulfonamide (12, R = Me). The evident sulfene formation processes in the reaction of triethylamine with ethanesulfonyl, 2-propanesulfonyl, and cyclopropanesulfonyl chlorides show very low primary KIE's (<1.5), pointing to highly product-like transition states. Reaction of 1 with an enamine (1-pyrrolidino-2-methylpropene, 20) in the presence of a base in either water or dichloromethane gave cyclopropanesulfonpyrrolidide (23) and an aldehyde adduct (24), but no four-membered cycloadduct (21).
    DOI:
    10.1021/jo00057a027
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文献信息

  • Design, Synthesis, and Bioactivity Evaluation of Dual-Target Inhibitors of Tubulin and Src Kinase Guided by Crystal Structure
    作者:Lun Wang、Yunhua Zheng、Dan Li、Jianhong Yang、Lei Lei、Wei Yan、Wei Zheng、Minghai Tang、Mingsong Shi、Ruijia Zhang、Xiaoying Cai、Hengfan Ni、Xu Ma、Na Li、Feng Hong、Haoyu Ye、Lijuan Chen
    DOI:10.1021/acs.jmedchem.0c01961
    日期:2021.6.24
    enhancing the interaction of KX01 with α-tubulin could increase tubulin inhibition and synthesized a series of KX01 derivatives directed by docking studies. Among these derivatives, 8a exhibited more than 10-fold antiproliferation activity in several tumor cells than KX01 and significantly improved in vivo antitumor effects. The X-ray crystal structure suggested that 8a both bound to the colchicine site and
    Klisyri (KX01) 是一种微管蛋白/Src 蛋白双重抑制剂,已在多种肿瘤模型中显示出潜在的治疗效果。然而,一项针对骨转移性去势抵抗性前列腺癌患者的 II 期临床试验因缺乏疗效而停止。我们之前报道过KX01与β-微管蛋白的秋水仙碱位点结合,其吗啉基团靠近α-微管蛋白的表面。因此,我们假设增强KX01与α-微管蛋白的相互作用可以增加微管蛋白的抑制作用,并通过对接研究合成了一系列KX01衍生物。在这些衍生物中, 8a在多种肿瘤细胞中表现出比KX01高10倍以上的抗增殖活性,并显着提高了体内抗肿瘤效果。 X射线晶体结构表明8a既与秋水仙碱位点结合,又延伸至α-微管蛋白内部,形成有效的相互作用,呈现出一种新颖的结合模式。这项研究确定了一种潜在的癌症治疗临床候选药物。
  • Selective Late‐Stage Sulfonyl Chloride Formation from Sulfonamides Enabled by Pyry‐BF <sub>4</sub>
    作者:Alejandro Gómez‐Palomino、Josep Cornella
    DOI:10.1002/anie.201910895
    日期:2019.12.9
    Reported here is a simple and practical functionalization of primary sulfonamides, by means of a pyrylium salt (Pyry-BF4 ), with nucleophiles. This simple reagent activates the poorly nucleophilic NH2 group in a sulfonamide, enabling the formation of one of the best electrophiles in organic synthesis: a sulfonyl chloride. Because of the variety of primary sulfonamides in pharmaceutical contexts, special
    此处报道的是通过吡喃鎓盐(Pyry-BF4)与亲核试剂一起对伯磺酰胺进行简单实用的官能化。这种简单的试剂可以活化磺酰胺中不良的亲核NH 2基团,从而可以形成有机合成中最好的亲电试剂之一:磺酰氯。由于在药物环境中伯磺酰胺的多样性,因此特别注意集中在通过后期形成相应的磺酰氯而直接转化为稠密官能化的伯磺酰胺。多种亲核试剂可参与该转化,因此允许合成复杂的磺酰胺,磺酸盐,硫化物,磺酰氟和磺酸。
  • [EN] ISOQUINOLINE AND NAPHTHYRIDINE DERIVATIVES<br/>[FR] DÉRIVÉS D'ISOQUINOLÉINE ET DE NAPHTYRIDINE
    申请人:HOFFMANN LA ROCHE
    公开号:WO2013113669A1
    公开(公告)日:2013-08-08
    The invention provides novel compounds having the general formula(I) wherein A, R1 and R2 are as described herein, compositions including the compounds and use of the compounds for inhibiting angiogenesis by inhibition of MAP4K4.
    该发明提供了具有一般式(I)的新化合物,其中A、R1和R2如本文所述,包括这些化合物的组合物以及利用这些化合物通过抑制MAP4K4来抑制血管生成。
  • Macrocylic Inhibitors of Hepatitis C Virus
    申请人:Simmen Kenneth Alan
    公开号:US20090105302A1
    公开(公告)日:2009-04-23
    Inhibitors of HCV replication of formula (I) and the N-oxides, salts, or stereoisomers thereof, wherein each dashed line (represented by - - - - -) represents an optional double bond; X is N, CH and where X bears a double bond it is C; R 1 is —OR 6 , —NH—SO 2 R 7 ; R 2 is hydrogen, and where X is C or CH, R 2 may also be C 1-6 alkyl; R 3 is hydrogen, C 1-6 alkyl, C 1-6 alkoxyC 1-6 alkyl, or C 3-7 cycloalkyl; n is 3, 4, 5, or 6; R 4 and R 5 independently from one another are hydrogen, halo, hydroxy, nitro, cyano, carboxyl, C 1-6 alkyl, C 1-6 alkoxy, C 1-6 alkoxyC 1-6 alkyl, C 1-6 alkylcarbonyl, C 1-6 alkoxy-carbonyl, amino, azido, mercapto, C 1-6 alkylthio, polyhaloC 1-6 alkyl, aryl or Het; W is aryl or Het; R 6 is hydrogen; aryl; Het; C 3-7 cycloalkyl optionally substituted with C 1-6 alkyl; or C 1-6 alkyl optionally substituted with C 3-7 cycloalkyl, aryl or with Het; R 7 is aryl; Het; C 3-7 cycloalkyl optionally substituted with C 1-6 alkyl; or C 1-6 alkyl optionally substituted with C 3-7 cycloalkyl, aryl or with Het; aryl is phenyl or naphthyl, each optionally substituted with 1-3 substituents; Het is a 5 or 6 membered saturated, partially unsaturated or completely unsaturated heterocyclic ring containing 1-4 heteroatoms each independently selected from N, O or S, and optionally substituted with 1-3 substituents; pharmaceutical compositions containing compounds (I) and processes for preparing compounds (I). Bioavailable combinations of the inhibitors of HCV of formula (I) with ritonavir are also provided.
    HCV复制抑制剂的公式(I)及其N-氧化物、盐或立体异构体,其中每个虚线(由- - - - -表示)表示可选的双键;X为N、CH,其中X带有双键时为C;R1为—OR6、—NH—SO2R7;R2为氢,当X为C或CH时,R2也可以是C1-6烷基;R3为氢、C1-6烷基、C1-6烷氧基C1-6烷基或C3-7环烷基;n为3、4、5或6;R4和R5相互独立,为氢、卤素、羟基、硝基、氰基、羧基、C1-6烷基、C1-6烷氧基、C1-6烷氧基C1-6烷基、C1-6烷基羰基、C1-6烷氧羰基、氨基、偶氮基、巯基、C1-6烷基硫基、多卤素C1-6烷基、芳基或杂环基;W为芳基或杂环基;R6为氢、芳基、杂环基、C3-7环烷基,可选地被C1-6烷基取代;或C1-6烷基,可选地被C3-7环烷基、芳基或杂环基取代;R7为芳基、杂环基、C3-7环烷基,可选地被C1-6烷基取代;或C1-6烷基,可选地被C3-7环烷基、芳基或杂环基取代;芳基为苯基或萘基,每个可选地取代1-3个取代基;杂环基为含有1-4个杂原子的5或6元饱和、部分不饱和或完全不饱和的杂环,每个独立选择自N、O或S,并可选地取代1-3个取代基;包含化合物(I)的制药组合物和制备化合物(I)的方法。还提供了公式(I)的HCV抑制剂与利托那韦的生物利用度组合。
  • 5,6-dihydro-1H-pyridin-2-one compounds
    申请人:Anadys Pharmaceuticals, Inc.
    公开号:US08236948B2
    公开(公告)日:2012-08-07
    The invention is directed to 5,6-dihydro-1H-pyridin-2-one compounds of Formula I wherein X is N, and A is and compounds used to synthesize the compounds of Formula I.
    本发明涉及公式I的5,6-二氢-1H-吡啶-2-酮化合物,其中X是N,A是,以及用于合成公式I化合物的化合物。
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