1-Ethyl-3-methyl-1-phenylurea | 63098-96-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-Ethyl-3-methyl-1-phenylurea
• CAS: 63098-96-4
• 化学式: C₁₀H₁₄N₂O
• 分子量: 178.234
• InChiKey: QCDNQZHDKPDFRA-UHFFFAOYSA-N

物化性质

• 沸点：
  341.3±15.0 °C(Predicted)
• 密度：
  1.071±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N-乙基苯胺 、 异氰酸甲酯 以 二氯甲烷 为溶剂， 反应 15.0h， 以75%的产率得到1-Ethyl-3-methyl-1-phenylurea
  参考文献：
  名称：

  Molecular Scaffolds. 2. Intramolecular Hydrogen Bonding in 1,2-Diaminoethane Diureas

  摘要：

  Intramolecular hydrogen bonding creates remarkably stable folded structures in diurea derivatives of substituted 1,2-diaminoethanes. 1,2-Diaminoethane diureas 2 [PhN(CONHR(1))CH2CH2N(CONHR(2))CH2CH2CN; 2a, R(1) = R(2) = Ph; 2b, R(1) = (S)-CH(CH(2)Ph)CO2CH3, R(2) = (S)-CH(i-Pr)CO2CH3; 2c, R(1) = R(2) = (S)-CH(CH(2)Ph)CO2CH3; 2d, R(1) = R(2) = CH3] are prepared in high yield by reaction of diamine 4 (PhNHCH(2)CH(2)NHCH(2)CH(2)CN) with isocyanates. The differing reactivities of the two amino groups in 4 permit the preparation of diureas bearing different substituents R(1) and R(2) (e.g., 2b) with greater than or equal to 95% regioselectivity. The N-phenyl substituent on the 1,2-diamine backbone of diureas 2 helps maintain conformational homogeneity by controlling the direction of the urea group that bears this substituent (NCONHR(1)). Intramolecular hydrogen bonding aligns the other urea group (NCONHR(2)). Infrared and H-1 NMR spectroscopic studies indicate ureas 2 are largely or wholly hydrogen bonded (ca. 75-100%) in chloroform solution, whereas the homologous 1,3-diaminopropane diureas 1 [PhN(CONHR(1))CH2CH2CH2N(CONHR(2))CH2CH2CN] exhibit a lesser degree of intramolecular hydrogen bonding (25-80%). These findings indicate that the 9-membered hydrogen-bonded ring structures of 1,2-diaminoethane diureas 2 are more stable than the 10-membered hydrogen-bonded ring structures;of 1,3-diaminopropane diureas 1. H-1 NMR and X-ray crystallographic studies establish that the 1,2-diaminoethane backbone of diureas 2 adopts an anti conformation, both in solution and in the solid state.

  DOI：

  10.1021/ja00106a011

文献信息

• [EN] BENZAMIDE COMPOUNDS AND THEIR USE AS HERBICIDES<br/>[FR] COMPOSÉS DE BENZAMIDE ET LEUR UTILISATION EN TANT QU'HERBICIDES
  申请人：BASF SE

  公开号：WO2017102275A1

  公开（公告）日：2017-06-22

  The invention relates to a compound of formula (I), an N-oxide or an agriculturally suitable salt thereof, wherein the variables are as defined in the specification, and their use as herbicides.

  该发明涉及一种具有化学式(I)的化合物，其N-氧化物或农业适用的盐，其中变量如规范中定义的那样，并且它们作为除草剂的用途。
• 1,2-Dihydro-2-oxopyridine als Angiotensin II-Antagonisten
  申请人：MERCK PATENT GmbH

  公开号：EP0530702A1

  公开（公告）日：1993-03-10

  Neue 1,2-Dihydro-2-oxo-pyridine der Formel I worin Rden Rest bedeutet und R¹ bis R⁶ und Xdie in Patentanspruch 1 angegebene Bedeutung haben, sowie deren Salze zeigen angiotensin II-antagonistische Eigenschaften und können zur Behandlung von Hypertension, Aldosteronismus und Herzinsuffizienz verwendet werden.

  式 I 的新 1,2-二氢-2-氧代吡啶 其中 Rden 表示基团 和 R¹ 至 R⁶ 和 X 具有权利要求 1 所述含义、 及其盐类具有血管紧张素 II 拮抗特性，可用于治疗高血压、醛固酮增多症和心力衰竭。
• METHOD FOR PRODUCING FLUORINE-CONTAINING ACYLACETIC ACID DERIVATIVE, METHOD FOR PRODUCING FLUORINE-CONTAINING PYRAZOLECARBOXYLIC ACID ESTER DERIVATIVE, AND METHOD FOR PRODUCING FLUORINE-CONTAINING PYRAZOLECARBOXYLIC ACID DERIVATIVE
  申请人：Mitsui Chemicals Agro, Inc.

  公开号：EP2263999A1

  公开（公告）日：2010-12-22

  A halogenating agent is added to a mixture including a base, a fluoroalkylcarboxylic acid derivative and an acrylate derivative to produce a fluoroaclyacetic acid derivative represented by the following Formula (3): wherein Rf represents a fluorine containing alkyl group, R1 and R2 represent a hydrogen atom, an alkyl group, a cycloalkyl group, an aryl group, an arylalkyl grou p or an acyl group, or together represent an atomic group that forms a 5- or 6-memb ered ring containing a nitrogen atom to which R1 and R2 are bonded; R3 represents a hydrogen atom, an alkyl group, a cycloalkyl group, an aryl group, or an arylalkyl g roup; and R4 represents an alkyl group, a cycloalkyl group, an aryl group, or an aryl alkyl group.

  在包括碱、氟烷基羧酸衍生物和丙烯酸酯衍生物的混合物中加入卤化剂，生成由下式（3）表示的氟乙酸衍生物： 其中 Rf 代表含氟烷基，R1 和 R2 代表氢原子、烷基、环烷基、芳基、芳烷基或酰基，或共同 代表一个原子团，该原子团形成一个含有氮原子的 5 或 6 嵌合环，R1 和 R2 与该环键合；R3 代表氢原子、烷基、环烷基、芳基或芳基烷基团；以及 R4 代表烷基、环烷基、芳基或芳基烷基团。
• Benzamide compounds and their use as herbicides
  申请人：BASF SE

  公开号：US10779540B2

  公开（公告）日：2020-09-22

  The invention relates to a compound of formula I, an N-oxide or an agriculturally suitable salt thereof, wherein the variables are as defined in the specification, and their use as herbicides.

  本发明涉及一种式 I 的化合物、 其 N-氧化物或农业上适用的盐，其中的变量如说明书中所定义，以及它们作为除草剂的用途。
• FLUORINE-CONTAINING PYRAZOLECARBONITRILE DERIVATIVE AND METHOD FOR PRODUCING THE SAME, AND FLUORINE-CONTAINING PYRAZOLECARBOXYLIC ACID DERIVATIVE OBTAINED BY USING THE FLUORINE-CONTAINING PYRAZOLECARBONITRILE DERIVATIVE AND METHOD FOR PRODUCING THE SAME
  申请人：MITSUI CHEMICALS AGRO, INC.

  公开号：EP2128139B1

  公开（公告）日：2013-08-07