2,4-二甲基吡咯-3,5-二羧酸乙酯 | 2436-79-5
中文名称:
2,4-二甲基吡咯-3,5-二羧酸乙酯
英文名称:
Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CAS No.:
2436-79-5
分子式:
C1 2 H1 7 NO4
分子量:
239.2677
名称和标识符
MDL
MFCD00005218
InChIKey
XSBSXJAYEPDGSF-UHFFFAOYSA-N
Inchi
1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
SMILES
O(C([H])([H])C([H])([H])[H])C(C1=C(C([H])([H])[H])N([H])C(C(=O)OC([H])([H])C([H])([H])[H])=C1C([H])([H])[H])=O
别名信息
- 中文别名 -
2,4-二甲基吡咯-3,5-二羧酸乙酯
2,4-二甲基吡咯-3,5-二羧酸二乙酯
2,4-二甲基吡咯-3,5-二甲酸乙酯
3,5-二甲基-2,4-吡咯二羧酸二乙酯
3,5-二甲基-2,4-吡咯二羧酸
Diethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate 3,5-二甲基-2,4-吡咯二羧酸二乙酯
舒尼1 2,4-二甲基吡咯-3,5-二羧酸乙酯
苏尼替尼中间体一
- 英文别名 -
Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Diethyl-3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
Diethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate
Diethyl 2,4-dimethyl-1H-pyrrole-3,5-dicarboxylate
2-(METHYLTHIO)-3-THIAZOLINE
2,4-Dimethyl-3,5-diethoxycarbonyl-pyrrole
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate diethyl ester
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
3,5-Dimethyl-2,4-pyrroledicarboxylic Acid Diethyl Ester
Diethyl 2,4-Dimethyl-Pyrrol-3,5-Dicarboxylate
Diethyl 2,4-Dimethylpyrrole-3,5-Dicarbonat
Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
Knorr's pyrrole
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
2,4-Dimethyl-3,5-dicarbethoxypyrrole
Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
Diethyl 3,5-Dimethyl-2,4-pyrroledicarboxy
3,5-Dimethyl-1H-Pyrrole-2,4-dicarboxylic acid diethyl ester
Maybridge1_002159
F0278-0013
EN300-16155
NSC-5685
Oprea1_790616
AC-907/34129058
Diethyl3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
BCP30979
Diethyl 3,4-dicarboxylate
Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate #
Z55020877
FT-0602119
Oprea1_504281
HMS2254P09
SR-01000390722-1
CHEMBL1596751
2,4-Dimethyl-3,5-dicarbethoxy-pyrrole
AB00431633-04
DTXSID60947225
AI3-19854
BP-13271
W-107328
SB62065
AKOS000264905
NS00047657
NS-00073
VU0237477-6
2199-55-5
CS-0015690
CBDivE_014124
A5025
3 pound not5-Dimethyl-1H-pyrrole-2 pound not4-dicarboxylic acid diethyl ester
AC-6178
1H-Pyrrole-2, 3,5-dimethyl-, diethyl ester
D4012
SR-01000390722
AMY22159
2,5-dicarbethoxypyrrole
SMR000015719
HMS547K03
SCHEMBL69310
Pyrrole-2, 3,5-dimethyl-, diethyl ester
SY014676
BRD-K64995033-001-07-5
NSC 2046
2,4-Diethoxycarbonyl-3,5-dimethylpyrrole
1H-Pyrrole, 2,4-dimethyl-3,5-diethoxycarbonyl-
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylicaciddiethylester
NSC-2046
Pyrrole-3,5-bis(carboxylic acid), 2,4-dimethyl-, diethyl ester
BUTYLCROTONATE
MLS000100631
diethyl 5-methyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CCG-103299
BB 0242420
Diethyl 2 ,4-dimethylpyrrole-3,5-dicarboxylate
2436-79-5
NSC5685
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate, 97%
NSC2046
MFCD00005218
NSC 5685
EINECS 219-431-2
3,5-Dimethyl-2,4-pyrroledicarboxylic acid, diethyl ester
3,5-Dimethyl-2,4-pyrrole dicarboxylic acid, diethyl ester
物化性质
实验特性
LogP
1.98490
PSA
68.39000
折射率
1.5300 (estimate)
沸点
372.3°C at 760 mmHg
熔点
134.0 to 138.0 deg-C
闪点
179℃
颜色与性状
Pale-yellow to Yellow-brown Solid
溶解性
未确定
密度
1.1724 (rough estimate)
计算特性
精确分子量
239.11600
氢键供体数量
1
氢键受体数量
4
可旋转化学键数量
6
同位素质量
239.116
重原子数量
17
复杂度
292
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)
2.2
互变异构体数量
10
表面电荷
0
拓扑分子极性表面积
68.4
相关文献
1.
On the mechanism of pyrrole formation in the knorr pyrrole synthesis and by porphobilinogen synthase
Emmanuel Fabiano,Bernard T. Golding J. Chem. Soc. Perkin Trans. 1 1991 3371
2.
A novel BODIPY-Schiff base-based colorimetric and fluorometric dosimeter for Hg2+, Fe3+ and Au3+
Huan-ren Cheng,Ying Qian RSC Adv. 2015 5 82887
3.
195. The light absorption of pyrroles. Part II. Infrared spectra
Ulli Eisner,R. L. Erskine J. Chem. Soc. 1958 971
4.
315. Heterocyclic diazo-compounds. Part II. 2-Diazopyrroles
J. M. Tedder,B. Webster J. Chem. Soc. 1962 1638
5.
374. Pyrroles and related compounds. Part IV. Mass spectrometry in structural and stereochemical problems. Part XXX. Mass spectra of monocyclic derivatives of pyrrole
H. Budzikiewicz,C. Djerassi,A. H. Jackson,G. W. Kenner,D. J. Newman,J. M. Wilson J. Chem. Soc. 1964 1949
参考资料
Reaxys RN
194631
Beilstein
22(5)4,68
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