1,1-二苯基脲 | 603-54-3

• 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: 1,1-二苯基脲
• 英文名称: N,N-diphenylurea
• 英文别名: N,N-Diphenyl-harnstoff；1,1-Diphenyl-harnstoff；1,1-diphenylurea
• CAS: 603-54-3
• 化学式: C₁₃H₁₂N₂O
• mdl: MFCD00025460
• 分子量: 212.251
• InChiKey: XKAFKUGMXFMRCC-UHFFFAOYSA-N

物化性质

• 熔点：
  189°C
• 沸点：
  352.09°C (rough estimate)
• 密度：
  1.2760
• 物理描述：
  Asym-diphenylurea appears as needles or white crystals. (NTP, 1992)
• 溶解度：
  less than 1 mg/mL at 72° F (NTP, 1992)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1,1-二苯基脲 在 硝酸 作用下， 生成 N,N'-bis-(2,4-dinitro-phenyl)-urea
  参考文献：
  名称：

  Ryan; O'Toole, Scientific Proceedings of the Royal Dublin Society, 1922, vol. 17, p. 146,147

  摘要：

  DOI：
• 作为产物：
  描述：

  diphenylcyanamide 在 氢氧化钾 作用下， 生成 1,1-二苯基脲
  参考文献：
  名称：

  DIPHENYLCYANAMIDE DERIVATIVES

  摘要：

  二苯基氰胺可通过氯化氰作用于二苯胺方便地制备。当在氢氧化溶剂（ROH型）存在下水解时，形成稳定的异脲。这些异脲在水性碱性介质中很容易水解成相应的尿素衍生物。二苯基氰胺的氯化发生在对位，产生DDT的氮类似物。这种氯化衍生物对小麦象（Sitophilus granarius (L)）的毒性仅为DDT的1/80。

  DOI：

  10.1139/v51-125
• 作为试剂：
  描述：

  氯磷酸二乙酯 在 1,1-二苯基脲 作用下， 以 吡啶 、 乙醚 为溶剂， 反应 0.5h， 以3.8 g的产率得到特普
  参考文献：
  名称：

  Reaction of phosphorus acid chlorides with diphenylurea

  摘要：

  DOI：

  10.1007/bf00963703

文献信息

• Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases
  申请人：——

  公开号：US20020049236A1

  公开（公告）日：2002-04-25

  There is disclosed a genus of non-peptidyl compounds, wherein said compounds are VLA-4 inhibitors useful in treating inflammatory, autoimmune, and respiratory diseases, and wherein said compounds comprise a compound of Formula (1.0.0): 1 and pharmaceutically acceptable salts and other prodrug derivatives thereof, wherein: A is (C 1 -C 6 ) alkyl, cycloalkyl, aryl, heteroaryl or heterocyclyl optionally substituted with 0 to 3 R 9 ; or is a member selected from the group consisting of the following radicals: A 1 -NHC(═O)NH-A 2 -, A 1 -NHC(═O)O-A 2 -, A 1 -OC(═O)NH-A 2 -, A 1 -NHSO 2 NH-A 2 -, A 1 -NHC(═O)-A 2 -, A 1 -C(═O)NH-A 2 -, A 1 -NHSO 2 -A 2 -, A 1 -SO 2 NH-A 2 -, A 1 -(CH 2 ) r -A 2 -, where A 1 and A 2 are each independently selected from the group consisting of hydrogen, aryl, (C 1 -C 6 ) alkyl, (C 2 -C 6 ) alkenyl, (C 2 -C 6 ) alkynyl, cycloalkyl, heteroaryl, and heterocyclyl substituted with 0 to 3 R 9 ; B is a member independently selected from the group consisting of the following: 2 E is a single bond; —O—; —NR 10 —; —CH═CH—; —CC—; —S(═) q ; —CR 11 R 12 NR 10 —; or —CR 11 R 12 ; X is —O—; —C(═O)—; —S(═O) q —; or —NR 10 —; X 1 , X 2 and X 3 are each independently selected from the group consisting of CH, CR 9 or N; Y is a single bond; —C(═O)—; —C(═S)—; or —S(═O) 2 —; R 7 is (C 1 -C 6 ) alkyl; (CH 2 ) k OR 5 ; (CH 2 ) k NR 6 C(═O)R 5 ; (CH 2 ) k NR 6 C(═O)OR 5 ; (CH 2 ) k NR 6 SO 2 R 5 ; (CH 2 ) k NR 6 R 5 ; F; CF 3 ; OCF 3 ; aryl, substituted with 0 to 3 R 9 ; heterocyclyl, substituted with 0 to 3 R 9 ; heteroaryl, substituted with 0 to 3 R 9 ; cycloalkyl, substituted with 0 to 3 R 9 ; or R 7 may be taken together with R 8 to form a cycloalkyl or heterocyclyl ring; or R 7 may be taken together with R 11 to form a cycloalkyl or heterocyclyl ring; and R 8 is hydrogen; F; (C 1 -C 6 ) alkyl or (C 1 -C 6 ) alkoxy.

  本发明涉及一类非肽类化合物，其中这些化合物是VLA-4抑制剂，用于治疗炎症性、自身免疫和呼吸道疾病，这些化合物包括如下式（1.0.0）的化合物： 1 以及其药学上可接受的盐和其他前药衍生物，其中： A为（C 1 -C 6 ）烷基，环烷基，芳基，杂芳基或杂环烷基，可选地取代为0至3个R 9 ；或者是从以下基团中选择的成员：A 1 -NHC(═O)NH-A 2 -，A 1 -NHC(═O)O-A 2 -，A 1 -OC(═O)NH-A 2 -，A 1 -NHSO 2 NH-A 2 -，A 1 -NHC(═O)-A 2 -，A 1 -C(═O)NH-A 2 -，A 1 -NHSO 2 -A 2 -，A 1 -SO 2 NH-A 2 -，A 1 -(CH 2 ) r -A 2 -，其中A 1 和A 2 各自独立地选择自氢，芳基，（C 1 -C 6 ）烷基，（C 2 -C 6 ）烯基，（C 2 -C 6 ）炔基，环烷基，杂芳基和杂环烷基，取代为0至3个R 9 ； B是独立地从以下成员中选择的： 2 E是单键；—O—；—NR 10 —；—CH═CH—；—CC—；—S(═) q ；—CR 11 R 12 NR 10 —；或—CR 11 R 12 ； X是—O—；—C(═O)—；—S(═O) q —；或—NR 10 —；X 1 ，X 2 和X 3 各自独立地选择自CH，CR 9 或N；Y是单键；—C(═O)—；—C(═S)—；或—S(═O) 2 —；R 7 是（C 1 -C 6 ）烷基；（CH 2 ） k OR 5 ；（CH 2 ） k NR 6 C(═O)R 5 ；（CH 2 ） k NR 6 C(═O)OR 5 ；（CH 2 ） k NR 6 SO 2 R 5 ；（CH 2 ） k NR 6 R 5 ；F；CF 3 ；OCF 3 ；芳基，取代为0至3个R 9 ；杂环烷基，取代为0至3个R 9 ；杂芳基，取代为0至3个R 9 ；环烷基，取代为0至3个R 9 ；或R 7 可以与R 8 一起形成环烷基或杂环烷基环；或R 7 可以与R 11 一起形成环烷基或杂环烷基环；而R 8 是氢；F；（C 1 -C 6 ）烷基或（C 1 -C 6 ）烷氧基。
• [EN] PROCESS FOR THE PREPARATION OF TETRAZINE DERIVATIVES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS DE TÉTRAZINE
  申请人：RELIANCE LIFE SCIENCES PVT LTD

  公开号：WO2010058430A1

  公开（公告）日：2010-05-27

  The present invention provides a process for the preparation of a tetrazine derivative of formula (I), or a pharmaceutically acceptable salt thereof wherein R1 represents a hydrogen atom, a straight or branched C1-C6 alkyl group, C2-C6 alkenyl group or C2-C6 alkynyl group, which C1-C6 alkyl group, C2-C6 alkenyl group and C2-C6 alkynyl group is unsubstituted or substituted with 1, 2 or 3 substituents selected from halogen atoms, straight or branched C1-C4 alkoxy groups, C1-C4 alkylthio groups, C1-C4 alkylsulphinyl groups, C1-C4 alkylsulphonyl groups and phenyl groups, which phenyl groups are unsubstituted or substituted with one or more substituents selected from C1-C4 alkyl groups, C1-C4 alkoxy groups and nitro groups; or R1 represents a C3-C8 cycloalkyl group; and R2 represents a group of formula -(C=O)NR3R4, wherein R3 and R4 are independently selected from hydrogen atoms, C1-C4 alkyl groups, C2-C4 alkenyl groups and C3-C8 cycloalkyl groups, which process comprises: i) providing a compound of formula (III), wherein R1 is as defined; R1-N=C=O ii) absorbing the compound of formula (III) into a solvent to obtain a solution of the compound of formula (III); iii) adding to the thus obtained solution a compound of formula (II), to obtain a compound of formula (I), as defined above, wherein R2 is as defined above; iv) decomposing any excess compound of formula (III) remaining by addition of water; and v) optionally salifying the thus obtained compound with a pharmaceutically acceptable acid, or base.

  本发明提供了一种制备式(I)的四氮杂苯衍生物或其药学上可接受的盐的方法，其中R1代表氢原子、直链或支链的C1-C6烷基、C2-C6烯基或C2-C6炔基，所述的C1-C6烷基、C2-C6烯基和C2-C6炔基未取代或取代有1、2或3个卤素原子、直链或支链的C1-C4烷氧基、C1-C4烷基硫基、C1-C4烷基亚砜基、C1-C4烷基砜基和苯基，所述的苯基未取代或取代有一个或多个选自C1-C4烷基、C1-C4烷氧基和硝基的取代基；或者R1代表C3-C8环烷基；R2代表式-(C=O)NR3R4的基团，其中R3和R4独立地选自氢原子、C1-C4烷基、C2-C4烯基和C3-C8环烷基，所述方法包括：i)提供式(III)的化合物，其中R1如上所定义；R1-N=C=O ii)将式(III)的化合物吸收到溶剂中以获得式(III)的溶液；iii)向所得溶液中加入式(II)的化合物，以获得如上所定义的式(I)的化合物，其中R2如上所定义；iv)通过加入水分解任何剩余的式(III)的过量化合物；v)可选地用药学上可接受的酸或碱盐化所得化合物。
• [EN] PROCESS FOR PREPARING ISOCYANATE COMPOUND<br/>[FR] PROCÉDÉ DE PRÉPARATION D'UN COMPOSÉ ISOCYANATE
  申请人：BASF SE

  公开号：WO2016177761A1

  公开（公告）日：2016-11-10

  The present invention relates to a process for the preparation of an isocyanate compound comprising the steps of: a) Reacting an amine compound A having at least one primary amino group with CO2 and an organotin compound S having at least one radical OR3 attached to the tin atom of the organotin compound, wherein R3 is a C-bound organic radical having from 1 to 30 carbon atoms, wherein 1, 2 or 3 carbon atoms may be replaced by oxygen or nitrogen, to convert at least one of the primary amino groups in the amine compound A into a carbamate group, thereby obtaining a carbamate compound C; b) cleavage of the carbamate groups in the carbamate compound C obtained in step a) to form the isocyanate compound and an alcohol R3OH, without separation of the tin compound formed in step a); c) obtaining the isocyanate compound from the reaction mixture of step b).

  本发明涉及一种用于制备异氰酸酯化合物的方法，包括以下步骤：a）使至少含有一个伯氨基的胺化合物A与CO2和至少含有一个连接到有机锡化合物锡原子的自由基OR3的有机锡化合物S反应，其中R3是一个具有1至30个碳原子的C-连接有机基团，其中1、2或3个碳原子可以被氧或氮替换，以将胺化合物A中的至少一个伯氨基转化为碳酸酯基团，从而获得碳酸酯化合物C；b）在步骤a）中获得的碳酸酯化合物C中的碳酸酯基团裂解，形成异氰酸酯化合物和醇R3OH，不分离步骤a）中形成的锡化合物；c）从步骤b）的反应混合物中获得异氰酸酯化合物。
• [EN] FUSED HETEROCYCLIC DERIVATIVES AND USE THEREOF<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES FUSIONNÉS ET LEUR UTILISATION
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2009136663A1

  公开（公告）日：2009-11-12

  The present invention provides a fused heterocyclic derivative having a strong kinase inhibitory activity and use thereof. The present invention relates to a compound represented by the formula wherein each symbol is as defined in the present specification, or a salt thereof.

  本发明提供了一种具有强烈激酶抑制活性的融合杂环衍生物及其用途。本发明涉及本说明书中所定义的符号表示的化合物，或其盐。
• Use of glycogen phosphorylase inhibitors
  申请人：——

  公开号：US20030004162A1

  公开（公告）日：2003-01-02

  The invention provides methods of treating prophylactically an individual in whom Type 2 diabetes mellitus has not yet presented, but in whom there is an increased risk of developing such condition, which methods comprise administering to an individual in need thereof an effective amount of a glycogen phosphorylase inhibitor; effective amounts of a glycogen phosphorylase inhibitor and a non-glycogen phosphorylase inhibiting anti-diabetic agent; or effective amounts of a glycogen phosphorylase inhibitor and an anti-obesity agent. The invention further provides methods of treating prophylactically an individual in whom Type 2 diabetes mellitus has not yet presented, but in whom there is an increased risk of developing such condition, which methods comprise administering to an individual in need thereof a pharmaceutical composition comprising effective amounts of a glycogen phosphorylase inhibitor and a non-glycogen phosphorylase inhibiting anti-diabetic agent; or effective amounts of a glycogen phosphorylase inhibitor and an anti-obesity agent.

  本发明提供了一种预防性地治疗尚未出现2型糖尿病但存在发展为该病风险的个体的方法，该方法包括向需要该方法的个体施用有效量的糖原磷酸化酶抑制剂；有效量的糖原磷酸化酶抑制剂和非糖原磷酸化酶抑制的抗糖尿病剂；或者有效量的糖原磷酸化酶抑制剂和抗肥胖剂。本发明还提供了一种预防性地治疗尚未出现2型糖尿病但存在发展为该病风险的个体的方法，该方法包括向需要该方法的个体施用包含有效量的糖原磷酸化酶抑制剂和非糖原磷酸化酶抑制的抗糖尿病剂的药物组合物；或者有效量的糖原磷酸化酶抑制剂和抗肥胖剂。

表征谱图