5-甲基吡啶-2-羧酸 | 4434-13-3

中文名称:5-甲基吡啶-2-羧酸
英文名称:5-methylpyridine-2-carboxylic acid
CAS No.:4434-13-3
分子式:C7H7NO2 分子量:137.1360
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名称和标识符
  • MDL:MFCD01704358
  • InChIKey:HWMYXZFRJDEBKC-UHFFFAOYSA-N
  • Inchi:1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
  • SMILES:O([H])C(C1C([H])=C([H])C(C([H])([H])[H])=C([H])N=1)=O
  • BRN:0112043
中文别名
  • 5-甲基吡啶-2-羧酸
  • 5-甲基-2-甲酸吡啶
  • 5-甲基-2-吡啶甲酸
  • 5-甲基-2甲酸吡啶
  • 5-甲基吡啶-2-甲酸
英文别名
  • 5-Methylpicolinic acid
  • 5-methylpyridine-2-carboxylic acid
  • 2-carboxy-5-methylpyridine
  • 5-Methyl-2-pyridincarbonsaeure
  • 5-Methyl-2-pyridinecarboxylic acid
  • 5-methylpicolic acid
  • Picolinic acid,5-methyl
  • Picolinic acid, 5-methyl-
  • 2-Pyridinecarboxylic acid, 5-methyl-
  • 5-Methylpyridine-2-carboxylicacid
  • PubChem22648
  • 5-methyl picolinic acid
  • HWMYXZFRJDEBKC-UHFFFAOYSA-N
  • 5-methylpicolinic acid, AldrichCPR
  • 5-methyl-pyridine-2-ca
  • 5-Methyl-pyridine-2-carboxylic acid
  • CG-0700
  • 5-22-02-00333 (Beilstein Handbook Reference)
  • FT-0647493
  • SCHEMBL82620
  • AKOS012258416
  • 4434-13-3
  • 5-methyl-pyridine-2-carboxylic acid
  • AC-23490
  • BRN 0112043
  • J-517827
  • MFCD01704358
  • AB09798
  • CS-D1603
  • A7034
  • EN300-99937
  • DTXSID50196144
  • DTXSID50196144
  • 5-Methylpyridine-2-carboxylic acid
  • 5-Methylpyridine-2-carboxylic acid
  • AM20070237
  • AM20070237
计算特性
  • 精确分子量:137.04800
  • 氢键供体数量:1
  • 氢键受体数量:3
  • 可旋转化学键数量:1
  • 同位素质量:137.048
  • 重原子数量:10
  • 复杂度:136
  • 同位素原子数量:0
  • 确定原子立构中心数量:0
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):1.1
  • 互变异构体数量:3
  • 表面电荷:0
  • 拓扑分子极性表面积:50.2
实验特性
  • LogP:1.08820
  • PSA:50.19000
  • 折射率:1.561
  • 沸点:317.1 ℃ at 760mmHg
  • 闪点:145.6 ℃
  • 密度:1.23
专业数据库参考
参考资料
  • Beilstein:M193433
相关文献
  • 1. 678. The reaction of pyridine with methyl propiolate A. Crabtree,A. W. Johnson,J. C. Tebby J. Chem. Soc. 1961 3497
  • 2. 1059. Alkylation of substituted methylpyridines D. E. Ames,B. T. Warren J. Chem. Soc. 1964 5518
  • 3. 1059. Alkylation of substituted methylpyridines D. E. Ames,B. T. Warren J. Chem. Soc. 1964 5518
  • 4. 341. Addition reactions of heterocyclic compounds. Part IV. Dimethyl acetylenedicarboxylate and some pyridines R. M. Acheson,G. A. Taylor J. Chem. Soc. 1960 1691
  • 5. Vanadium and zinc complexes of 5-cyanopicolinate and pyrazine derivatives: synthesis, structural elucidation and in vitro insulino-mimetic activity study Tanja Kole?a-Dobravc,Keiichi Maejima,Yutaka Yoshikawa,Anton Meden,Hiroyuki Yasui,Franc Perdih New J. Chem. 2017 41 735
  • 6. Reactions of formylchromone derivatives. Part 5. Transformations of 3-formylchromones into pyrroles and pyridines Paul D. Clarke,Alan O. Fitton,Mario Kosmirak,Hans Suschitzky,John L. Suschitzky J. Chem. Soc. Perkin Trans. 1 1985 1747
  • 7. Mechanism of heterocyclic ring expansions. Part V. Base-catalysed rearrangement of 2-dichloromethyl-2,5-dimethyl-2H-pyrrole and related compounds R. L. Jones,C. W. Rees J. Chem. Soc. C 1969 2255