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甲基1,3-二甲基-2,6-二氧代-1,2,3,6-四氢-4-嘧啶羧酸酯 | 4116-39-6

中文名称
甲基1,3-二甲基-2,6-二氧代-1,2,3,6-四氢-4-嘧啶羧酸酯
中文别名
——
英文名称
methyl 1,3-dimethylorotate
英文别名
1,3-dimethylorotic acid methyl ester;Orotic acid, 1,3-dimethyl-, methyl ester;methyl 1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylate
甲基1,3-二甲基-2,6-二氧代-1,2,3,6-四氢-4-嘧啶羧酸酯化学式
CAS
4116-39-6
化学式
C8H10N2O4
mdl
——
分子量
198.178
InChiKey
AOYTXGXDYJBNTJ-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):
    -0.5
  • 重原子数:
    14
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.38
  • 拓扑面积:
    66.9
  • 氢给体数:
    0
  • 氢受体数:
    4

安全信息

  • 海关编码:
    2933599090

SDS

SDS:305336aa11e8e674a5cbcd634c5ffed1
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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
    1,3-二甲基乳清酸 1,3-dimethylorotic acid 4116-38-5 C7H8N2O4 184.152
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量
    —— ethyl 1,3-dimethylorotate 83175-02-4 C9H12N2O4 212.205
    1,3-二甲基乳清酸 1,3-dimethylorotic acid 4116-38-5 C7H8N2O4 184.152
    1,3-二甲基-6-[(2S)-环氧乙烷-2-基]嘧啶-2,4-二酮 (+)-(S)-6-Oxiranyl-1,3-dimethyl-pyrimidin-2,4-dione 131699-67-7 C8H10N2O3 182.179
    —— 6-Oxiranyl-1,3-dimethyl-pyrimidin-2,4-dione 150993-33-2 C8H10N2O3 182.179
    —— 6-acetyl-1,3-dimethyluracil 83174-92-9 C8H10N2O3 182.179
    —— 1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-6-carbonsaeurehydrazid 39513-56-9 C7H10N4O3 198.181
    —— 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid N'-benzyl-hydrazide 115547-67-6 C14H16N4O3 288.306

反应信息

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文献信息

  • Researches on antiviral agents.2. Enantiospecific synthesis of 1,3-dimethyl-6-oxiranylpyrimidin-2,4-dione with anti-ASFV activity.
    作者:Maurizio Botta、Raffaele Saladino、Augusto Gambacorta、Rosario Nicoletti
    DOI:10.1016/s0957-4166(00)86348-x
    日期:1990.1
    Chiral epoxide (+)2 has been synthesized in very good yield and high enantiomeric excess via a modified Solladié procedure starting from commercially available orotic acid. Chiral HPLC chromatographic analysis and 300 MHz 1H-NMR with the addition of chiral shift reagent Eu(hfc)3 of compound (+)2 are also reported.
    通过改良的Solladié程序,从市售的乳清酸开始,以很高的收率和高对映体过量合成了手性环氧化物(+)2。还报道了手性HPLC色谱分析和添加了化合物(+)2的手性转移试剂Eu(hfc)3的300 MHz 1 H-NMR 。
  • <sup>13</sup>C Kinetic Isotope Effects and the Mechanism of the Uncatalyzed Decarboxylation of Orotic Acid
    作者:Daniel A. Singleton、Steven R. Merrigan、Bong J. Kim、Peter Beak、Linda M. Phillips、Jeehiun K. Lee
    DOI:10.1021/ja993392m
    日期:2000.4.1
    A complete set of 13C kinetic isotope effects were determined for the thermal decarboxylation of 1,3-dimethylorotic acid and compared with theoretically predicted isotope effects for decarboxylation via either O-2 or O-4 protonated pathways. The best correspondence of experimental and calculated isotope effects is found for the O-4 protonated mechanism. This observation and the calculated reaction
    为 1,3-二甲基乳清酸的热脱羧确定了一套完整的 13C 动力学同位素效应,并与通过 O-2 或 O-4 质子化途径脱羧的理论预测同位素效应进行了比较。对于 O-4 质子化机制,发现了实验和计算同位素效应的最佳对应关系。这一观察结果和计算出的反应势垒支持先前预测的对该途径的偏好。发现对 O-4 质子化机制的偏好是由于在乳清酸盐/尿嘧啶系列中 O-4 质子化普遍偏向于 O-2 质子化,并且没有显着的额外稳定性与正式卡宾的形成有关。 O-4 质子化脱羧。
  • Model chemistry for a covalent mechanism of action of orotidine 5'-phosphate decarboxylase
    作者:Richard B. Silverman、Michael P. Groziak
    DOI:10.1021/ja00387a047
    日期:1982.11
  • An efficient synthesis of 5-phosphorylated uracil derivatives: oxidative cross-coupling between uracil and dialkyl phosphites
    作者:Se Hee Kim、Sung Hwan Kim、Cheol Hee Lim、Jae Nyoung Kim
    DOI:10.1016/j.tetlet.2013.01.056
    日期:2013.3
    An efficient synthesis of 5-phosphorylated uracil derivatives has been carried out via an oxidative cross-coupling reaction between uracil derivatives and dialkyl phosphites in the presence of Mn(OAc)(3) in AcOH. (c) 2013 Elsevier Ltd. All rights reserved.
  • Researches on antiviral agents. 3. synthesis and transformations of racemic and chiral 6-oxiranyl pyrimidinones.
    作者:Maurizio Botta、Raffaele Saladino、Doriano Lamba、Rosario Nicoletti
    DOI:10.1016/s0040-4020(01)87190-8
    日期:1993.7
    The synthesis of epoxides 3, 4 and 6 has been described. The transformation of 3 into C-6 alkylated uracils 22a-e, 23a-d, 24 and 25 is also reported The chiral epoxide (S)-(+)-3 has been prepared via a modified Solladie procedure, while the ZnCl2- DIBAH reduction step failed to give the expected enantiomer (R)-(-)-3. This result has been discussed on the ground of molecular modeling studies.
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