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2,6-diethylbenzyl alcohol | 91967-55-4

中文名称
——
中文别名
——
英文名称
2,6-diethylbenzyl alcohol
英文别名
(2,6-diethylphenyl)methanol;2,6-Diaethyl-benzylalkohol
2,6-diethylbenzyl alcohol化学式
CAS
91967-55-4
化学式
C11H16O
mdl
——
分子量
164.247
InChiKey
QKCICUXOERZBLN-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):
    2.6
  • 重原子数:
    12
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.45
  • 拓扑面积:
    20.2
  • 氢给体数:
    1
  • 氢受体数:
    1

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    2,6-diethylbenzyl alcohol 在 jones reagent 作用下, 以 丙酮 为溶剂, 反应 0.33h, 以81%的产率得到2,6-diethylbenzaldehyde
    参考文献:
    名称:
    Moody, Christopher J.; Ward, John G., Journal of the Chemical Society. Perkin transactions I, 1984, # 12, p. 2895 - 2901
    摘要:
    DOI:
  • 作为产物:
    描述:
    2-溴-1,3-二乙基苯 在 lithium aluminium tetrahydride 作用下, 生成 2,6-diethylbenzyl alcohol
    参考文献:
    名称:
    van Zanten,B.; Nauta,W., Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 1211 - 1222
    摘要:
    DOI:
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文献信息

  • [EN] (THIO)MORPHOLINE DERIVATIVES AS S1P MODULATORS<br/>[FR] DÉRIVÉS DE (THIO)MORPHOLINE MODULATEURS DE S1P
    申请人:ABBOTT HEALTHCARE PRODUCTS BV
    公开号:WO2011023795A1
    公开(公告)日:2011-03-03
    The present invention relates to (thio)morpholine derivatives of the formula (I), wherein R1 is selected from cyano, (2-4C)alkynyl, (1-4C)alkyl, (3-6C)cycloalkyl, (4-6C)cycloalkenyl, (6-8C)bicycloalkyl, (8-10C)bicyclic group, each optionally substituted with (1-4C)alkyl, phenyl, biphenyl, naphthyl, each optionally substituted with one or more substituents independently selected from halogen, (1-4C)alkyloptionally substituted with one or more fluoro atoms, (2-4C)alkynyl, (1-4C)alkoxy optionally substituted with one or more fluoro atoms,amino, di(1-4C)alkylamino, -SO2-(1-4C)alkyl, -CO-(1-4C)alkyl, -CO-O-(1-4C)alkyl, -NH-CO-(1-4C)alkyl and (3-6C)cycloalkyl, phenyl substituted with phenoxy, benzyl, benzyloxy, phenylethyl or monocyclic heterocycle, each optionally substituted with (1-4C)alkyl, monocyclic heterocycle optionally substituted with halogen, (1-4C)alkyl or with phenyl optionally substituted with (1-4C)alkyl, and bicyclic heterocycle optionally substituted with (1-4C)alkyl; A is selected from -CO-O-, -O-CO-, -NH-CO-, -CO-NH, -C=C-, -CCH3-O- and the linking group –Y-(CH2)n-X- wherein Y is attached to R1 and selected from a bond, -O-, -S-, -SO-, -SO2-, -CH2-O-, -CO-, -O-CO-, -CO-O-, -CO-NH-, -NH-CO-, -C=C-and -C≡C-; n is an integer from 1 to 10; and X is attached to the phenylene / pyridyl group and selected from a bond, -O-, -S-, -SO-, -SO2 -, -NH, -CO-, -C=C-and -C≡C-; ring structure B optionally contains one nitrogen atom; R2 is H, (1-4C)alkyl optionally substituted with one or more fluoro atoms, (1-4C)alkoxy optionally substituted with one or more fluoro atoms, or halogen; and R3 is (1-4C)alkylene-R5 wherein the alkylene group may be substituted with (CH2)2 to form a cyclopropyl moiety or one or two halogen atoms, or R3 is is (3-6C)cycloalkylene-R5 or -CO-CH2-R5, wherein R5 is -OH, -PO3H2, -OPO3H2, -COOH, -COO(1-4C)alkyl or tetrazol-5-yl; R4 is H or (1-4C)alkyl; R6 is one or more substituents independently selected from H, (1-4C)alkyl or oxo; W is -O-, -S-, -SO- or -SO2-; or a pharmaceutically acceptable salt, a solvate or hydrate thereof; with the proviso that the derivative of formula (I) is not 2-(4-ethylphenyl)-4-morpholinoethanol or 4-[4-(2-hydroxyethyl)-2-morpholinyl]benzeneacetonitrile or a pharmaceutically acceptable salt, a solvate or hydrate thereof. The compounds of the invention have affinity to S1P receptors and may be used in the treatment, alleviation or prevention of S1P receptor mediated diseases and conditions.
    本发明涉及公式(I)的(硫)吗啉衍生物,其中R1从氰基,(2-4C)炔基,(1-4C)烷基,(3-6C)环烷基,(4-6C)环烯基,(6-8C)双环烷基,(8-10C)双环基团中选择,每个基团可选择地取代为(1-4C)烷基,苯基,联苯基,萘基,每个基团可选择地取代为一个或多个取代基,独立选择自卤素,(1-4C)烷基可选择地取代为一个或多个氟原子,(2-4C)炔基,(1-4C)氧烷基可选择地取代为一个或多个氟原子,氨基,二(1-4C)烷基氨基,-SO2-(1-4C)烷基,-CO-(1-4C)烷基,-CO-O-(1-4C)烷基,-NH-CO-(1-4C)烷基和(3-6C)环烷基,苯基取代为苯氧基,苄基,苄氧基,苯乙基或单环杂环烃,每个基团可选择地取代为(1-4C)烷基,单环杂环烃可选择地取代为卤素,(1-4C)烷基或取代为苯基的苯基,可选择地取代为(1-4C)烷基,和双环杂环烃可选择地取代为(1-4C)烷基;A从-CO-O-,-O-CO-,-NH-CO-,-CO-NH,-C=C-,-CCH3-O-和连接基-Y-(CH2)n-X-中选择,其中Y连接到R1并从键,-O-,-S-,-SO-,-SO2-,-CH2-O-,-CO-,-O-CO-,-CO-O-,-CO-NH-,-NH-CO-,-C=C-和-C≡C-中选择;n是1到10的整数;X连接到苯基/吡啶基团并从键,-O-,-S-,-SO-,-SO2-,-NH,-CO-,-C=C-和-C≡C-中选择;环结构B可选择地含有一个氮原子;R2是H,(1-4C)烷基可选择地取代为一个或多个氟原子,(1-4C)氧烷基可选择地取代为一个或多个氟原子,或卤素;R3是(1-4C)烷基-R5,其中烷基基团可取代为(CH2)2形成环丙基基团或一个或两个卤素原子,或R3是(3-6C)环烷基-R5或-CO-CH2-R5,其中R5是-OH,-PO3H2,-OPO3H2,-COOH,-COO(1-4C)烷基或四唑-5-基;R4是H或(1-4C)烷基;R6是一个或多个取代基,独立选择自H,(1-4C)烷基或氧代基;W是-O-,-S-,-SO-或-SO2-;或其药学上可接受的盐,溶剂或水合物;但是,公式(I)的衍生物不是2-(4-乙基苯基)-4-吗啉乙醇或4-[4-(2-羟乙基)-2-吗啉基]苯乙腈或其药学上可接受的盐,溶剂或水合物。本发明的化合物具有对S1P受体的亲和力,可用于治疗、缓解或预防S1P受体介导的疾病和症状。
  • Inhibitors of Acyl-CoA:Cholesterol <i>O</i>-Acyltransferase. 17. Structure−Activity Relationships of Several Series of Compounds Derived from <i>N</i>-Chlorosulfonyl Isocyanate
    作者:Joseph A. Picard、Patrick M. O'Brien、Drago R. Sliskovic、Maureen K. Anderson、Richard F. Bousley、Katherine L. Hamelehle、Brian R. Krause、Richard L. Stanfield
    DOI:10.1021/jm9509455
    日期:1996.3.15
    Several series of acyl-CoA:cholesterol O-acyltransferase inhibitors were prepared by the stepwise addition of nitrogen, oxygen, and sulfur nucleophiles to N-chlorosulfonyl isocyanate. The (aminosulfonyl)ureas 3-44 were the most potent inhibitors in vitro, with several compounds having IC50 values < 1 microM. Although the other series of compounds were not as potent in vitro, many compounds did display
    通过将氮,氧和硫亲核试剂逐步添加到N-氯磺酰基异氰酸酯中,可以制备几种系列的酰基CoA:胆固醇O-酰基转移酶抑制剂。(氨基磺酰基)脲3-44是体外最有效的抑制剂,几种化合物的IC50值<1 microM。尽管其他系列的化合物在体外效果不佳,但许多化合物在以胆固醇喂养的大鼠中确实显示出良好的体内活性。几种氧磺酰基氨基甲酸酯(包括CI-999、115)在慢性体内筛选中显示出出色的降脂活性,表明在预先建立的高胆固醇血症状态下胆固醇显着降低。
  • BENZODIAZEPINONE COMPOUNDS USEFUL IN THE TREATMENT OF SKIN CONDITIONS
    申请人:Glick Gary D.
    公开号:US20090118244A1
    公开(公告)日:2009-05-07
    The present invention provides a family of benzodiazepinone compounds and pharmaceutical compositions thereof. The present invention also provides methods of treating certain skin conditions, e.g., atopic dermatitis, rosacea, or psoriasis, by administering a benzodiazepinone and methods of reducing the proliferation of keratinocyte cells by exposing such cells to a benzodiazepinone.
    本发明提供了一类苯二氮卓酮化合物及其药物组合物。本发明还提供了治疗某些皮肤病症的方法,例如特应性皮炎、酒渣鼻或银屑病,通过给予苯二氮卓酮以及通过将角质细胞暴露于苯二氮卓酮来减少角质细胞增殖的方法。
  • [EN] SPIRO-CYCLIC AMINE DERIVATIVES AS S1P MODULATORS<br/>[FR] DÉRIVÉS D'AMINES SPIRO-CYCLIQUES EN TANT QUE MODULATEURS DE S1P
    申请人:ABBOTT HEALTHCARE PRODUCTS BV
    公开号:WO2012004378A1
    公开(公告)日:2012-01-12
    The present invention relates spiro- cyclic amine derivatives of the formula (I) wherein R1; R2; R3; Q; -W-T-; R5; Z; and A have the definitions provided in the claims; or a pharmaceutically acceptable salt, a solvate or hydrate thereof or one or more N-oxides thereof. The compounds of the invention have affinity to S1P receptors and may be used in the treatment, alleviation or prevention of diseases and conditions in which (a) S1P receptor (s) is (are) involved.
    本发明涉及式(I)的螺环胺衍生物,其中R1; R2; R3; Q; -W-T-; R5; Z; 和A具有索赔中提供的定义;或者其药学上可接受的盐、溶剂合物或水合物,或一个或多个N-氧化物。本发明的化合物具有对S1P受体的亲和力,并可用于治疗、缓解或预防涉及S1P受体的疾病和症状。
  • Spiro-1-benzofuranpiperidinylalkanoic acids as a novel and selective sphingosine S1P5 receptor agonist chemotype
    作者:Axel R. Stoit、Jos H.M. Lange、Hein K.A.C. Coolen、Annemieke Rensink、Adri van den Hoogenband、Arnold P. den Hartog、Sjoerd van Schaik、Chris G. Kruse
    DOI:10.1016/j.bmcl.2017.12.018
    日期:2018.2
    The synthesis and SAR of a novel class of spirobenzofuranpiperidinyl-derived alkanoic acids 6–34 as sphingosine S1P5 receptor agonists are described. The target compounds generally elicit high S1P5 receptor agonistic potencies and in general are selective against both S1P1 and S1P3 receptor subtypes. The key compound 32 shows a high bioavailability of 73% and a CNS/plasma ratio of 0.8 after oral administration
    描述了一类新的由螺苯并呋喃哌啶基衍生的链烷酸6 – 34作为鞘氨醇S1P 5受体激动剂的合成和SAR 。靶标化合物通常引起高的S1P 5受体激动作用,并且通常对S1P 1和S1P 3受体亚型具有选择性。在大鼠中口服给药后,关键化合物32显示出73%的高生物利用度和0.8的CNS /血浆比率。
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