2-甲氧基-5-甲基苯基异氰酸酯 | 59741-04-7

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 2-甲氧基-5-甲基苯基异氰酸酯
• 中文别名: 2-异氰酰基-1-甲氧基-4-甲苯；2-异氰酸酯基-4-甲基苯甲醚
• 英文名称: 2-methoxy-5-methylphenyl isocyanate
• 英文别名: 2-methoxy-5-methylphenylisocyanate；2-methoxy-5-methyphenyl isocyanate；2-methoxy-5-methylisocyanate；2-isocyanato-1-methoxy-4-methylbenzene；2-methoxy-5-methyl-phenyl-isocyanate
• CAS: 59741-04-7
• 化学式: C₉H₉NO₂
• mdl: MFCD00013869
• 分子量: 163.176
• InChiKey: IDOHLSFNBKNRRJ-UHFFFAOYSA-N

物化性质

• 熔点：
  25-26 °C(lit.)
• 沸点：
  240 °C(lit.)
• 密度：
  1.112 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  避免接触水、氧化物、热源、酒精和胺。

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R20/22,R36/37/38,R42
• WGK Germany：
  3
• 海关编码：
  2929109000
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  2206
• 储存条件：
  在干性气体保护下，应将产品存放在密封的贮藏器中，并置于阴凉、干燥处保存。

反应信息

• 作为反应物：
  描述：

  2-甲氧基-5-甲基苯基异氰酸酯 以 1,1-二氯乙烷 为溶剂， 生成 1-(5-Methyl-pyrazin-2-yl)-3-[5-methyl-2-(pyridin-2-yloxy)-phenyl]-urea
  参考文献：
  名称：

  Compounds useful for inhibiting Chk1

  摘要：

  公开了芳基和杂芳基取代脲化合物，用于治疗与DNA损伤或DNA复制中DNA损伤有关的疾病和状况。还公开了制造这些化合物的方法，以及它们作为治疗剂的使用，例如，在治疗由DNA复制、染色体分离或细胞分裂缺陷引起的癌症和其他疾病。

  公开号：

  US20030069284A1
• 作为产物：
  描述：

  光气 、 2-甲氧基-5-甲基苯胺 以 二氯甲烷 、 甲苯 为溶剂， 反应 0.17h， 生成 2-甲氧基-5-甲基苯基异氰酸酯
  参考文献：
  名称：

  5-Hydroxytryptamine (5-HT3) receptor antagonists. 3. Ortho-substituted phenylureas

  摘要：

  A novel series of potent 5-HT3 receptor antagonists, ortho-substituted phenylureas 6a-z, is described in which the 5-membered ring of the previously reported indazoles and indolines has been replaced by an intramolecular hydrogen bond. High potency was found both for carbamate 6a and urea 6b. Granatane 6c was less potent than the equivalent tropane. Phenylurea 11c lacking the ortho substituent was inactive. Whereas further substitution could not be tolerated in the aromatic ring, activity was retained with a range of O-alkyl groups, compounds 6k-t. In addition, good activity was found for ortho ester 6u and sulfonamide 6x. The ortho-substituted phenylureas can therefore be regarded as bioisosteres of the 6,5-heterocycles indole, indazole, and indoline.

  DOI：

  10.1021/jm00169a018

文献信息

• [EN] PHOSPHATE/SULFATE ESTER COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS FOR INHIBITING PROTEIN INTERACTING NIMA (PIN1)<br/>[FR] COMPOSES A BASE D'ESTERS DE SULFATE/PHOSPHATE ET COMPOSITIONS PHARMACEUTIQUES INHIBANT L'ACTIVITE DE NIMA INTERAGISSANT AVEC DES PROTEINES (PIN1)
  申请人：PFIZER

  公开号：WO2004087720A1

  公开（公告）日：2004-10-14

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、传染性疾病和神经退行性脑障碍的方法。
• Phosphate/sulfate ester compounds and pharmaceutical composition for inhibiting protein interacting NIMA (PIN1)
  申请人：Dagostino Eleanor

  公开号：US20050250742A1

  公开（公告）日：2005-11-10

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、感染性疾病和神经退行性脑障碍的方法。
• [EN] ISOINDOLINONE COMPOUNDS<br/>[FR] COMPOSÉS D'ISO-INDOLINONE
  申请人：MONTE ROSA THERAPEUTICS

  公开号：WO2021069705A1

  公开（公告）日：2021-04-15

  Disclosed herein is a compound or pharmaceutically acceptable salts or stereoisomers thereof of of formula I wherein X1 is linear or branched C1-6 alkyl, C3-6 cycloalkyl, -C1-6 alkyl C3-6 cycloalkyl, C6-10 aryl, 5-10 membered heteroaryl, C1-6 alkyl C6-10 aryl, C1-6 alkyl 5-10 membered heteroaryl, wherein X1 is unsubstituted or substituted with one or more of halogen, linear or branched C1-6 alkyl, linear or branched C1-6 heteroalkyl, CF3, CHF2, -O-CHF2, -O-(CH2)2-OMe, OCF3, C1-6 alkylamino, -CN, -N(H)C(O)-C1- 6alkyl, -OC(O)-C1-6alkyl, -OC(O)-C1-4alkylamino, -C(O)O-C1-6alkyl, -COOH, - CHO, -C1-6alkylC(O)OH, -C1-6alkylC(O)O-C1-6alkyl, NH2, C1-6 alkoxy or C1-6 alkylhydroxy; X2 is hydrogen, C6-10 aryl, 5-10 membered heteroaryl, -O-(5-10 membered heteroaryl), 4-8 membered heterocycloalkyl, C1-4 alkyl 4-8 membered heterocycloalkyl, -O-(4-8 membered heterocycloalkyl), -O-C1-4 alkyl-(4-8 membered heterocycloalkyl), -OC(O)-C1-4alkyl-4-8 membered heterocycloalkyl or C6 aryloxy, wherein X2 is unsubstituted or substituted with one or more of linear or branched C1-6 alkyl, NH2, NMe2 or 5-6 membered heterocycloalkyl; n is 0, 1 or 2.

  本公开涉及一种化合物或药用可接受盐或其立体异构体，其化学式为I，其中X1为直链或支链的C1-6烷基，C3-6环烷基，-C1-6烷基C3-6环烷基，C6-10芳基，5-10成员杂芳基，C1-6烷基C6-10芳基，C1-6烷基5-10成员杂芳基，其中X1未取代或取代为一个或多个卤素，直链或支链的C1-6烷基，直链或支链的C1-6杂烷基，CF3，CHF2，-O-CHF2，-O-(CH2)2-OMe，OCF3，C1-6烷基氨基，-CN，-N(H)C(O)-C1-6烷基，-OC(O)-C1-6烷基，-OC(O)-C1-4烷基氨基，-C(O)O-C1-6烷基，-COOH，-CHO，-C1-6烷基C(O)OH，-C1-6烷基C(O)O-C1-6烷基，NH2，C1-6烷氧基或C1-6烷基羟基；X2为氢，C6-10芳基，5-10成员杂芳基，-O-(5-10成员杂芳基)，4-8成员杂环烷基，C1-4烷基4-8成员杂环烷基，-O-(4-8成员杂环烷基)，-O-C1-4烷基-(4-8成员杂环烷基)，-OC(O)-C1-4烷基-4-8成员杂环烷基或C6芳氧基，其中X2未取代或取代为一个或多个直链或支链的C1-6烷基，NH2，NMe2或5-6成员杂环烷基；n为0、1或2。
• Benzazole analogues and uses thereof
  申请人：Herz Thomas

  公开号：US20060142570A1

  公开（公告）日：2006-06-29

  The present invention relates to compounds of the general formulas (I), (Ia) and (II) and salts and physiologically functional derivatives thereof, wherein the substituents —Y are attached to the 5- or 6-position of the benzazole.

  本发明涉及通式（I）、（Ia）和（II）的化合物，以及其盐和生理功能衍生物， 其中取代基—Y连接到苯唑的5-或6-位。
• [EN] SIGMA-2 RECEPTOR LIGAND DRUG CONJUGATES AS ANTITUMOR COMPOUNDS, METHODS OF SYNTHESIS AND USES THEREOF<br/>[FR] CONJUGUÉS LIGAND DU RÉCEPTEUR SIGMA-2-MÉDICAMENT EN TANT QUE COMPOSÉS ANTITUMORAUX, PROCÉDÉS DE SYNTHÈSE ET UTILISATIONS DE CES COMPOSÉS
  申请人：UNIV WASHINGTON

  公开号：WO2015153814A1

  公开（公告）日：2015-10-08

  Methods and compositions for treating cancers such as pancreatic cancer and synovial sarcoma are disclosed. Compounds comprising a sigma-2 receptor-binding moiety and a ferroptosis-inducing moiety are described. At least one described molecular species exhibits an IC50 value below 5 μΜ against human pancreatic cancer cells in vitro. Administration of this species promoted shrinkage of pancreatic cancer tumors in a murine model system in vivo, and led to 100% survival of experimental animals over a time course in which control therapies provided only 30% or 40% survival. Methods of synthesis of molecular species are also disclosed.

  披露了用于治疗胰腺癌和滑膜肉瘤等癌症的方法和组合物。描述了包含sigma-2受体结合基团和诱导铁死亡基团的化合物。至少一种所述的分子物种在体外对人类胰腺癌细胞表现出低于5μΜ的IC50值。给予该物种的治疗促进了小鼠模型系统中胰腺癌肿瘤的萎缩，并导致实验动物在控制疗法仅提供30%或40%存活率的时间段内100%的存活。还披露了分子物种的合成方法。