Cas no 4458-69-9 (1H-Pyrrole-2,4-dicarboxylicacid, 5-bromo-3-methyl-, 2,4-diethyl ester)
4458-69-9 structure
Product Name:1H-Pyrrole-2,4-dicarboxylicacid, 5-bromo-3-methyl-, 2,4-diethyl ester
CAS No:4458-69-9
MF:C11H14BrNO4
MW:304.137162685394
CID:333097
PubChem ID:226739
Update Time:2025-04-19
1H-Pyrrole-2,4-dicarboxylicacid, 5-bromo-3-methyl-, 2,4-diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2,4-dicarboxylicacid, 5-bromo-3-methyl-, 2,4-diethyl ester
- diethyl 5-bromo-3-methyl-1H-pyrrole-2,4-dicarboxylate
- 5-Brom-3-methyl-pyrrol-2,4-dicarbonsaeure-diaethylester
- 5-Brom-3-methyl-pyrrol-2,4-dicarbonsaeure-diethylester
- 5-bromo-3-methyl-pyrrole-2,4-dicarboxylic acid diethyl ester
- diethyl 5-bromo-3-methylpyrrole-2,4-dicarboxylate
- NSC-17462
- DTXSID50280572
- NSC-121775
- NSC121775
- NSC17462
- 4458-69-9
-
- Inchi： 1S/C11H14BrNO4/c1-4-16-10(14)7-6(3)8(13-9(7)12)11(15)17-5-2/h13H,4-5H2,1-3H3
- InChI Key： HZOLBIKWGVUBGF-UHFFFAOYSA-N
- SMILES： BrC1=C(C(=O)OCC)C(C)=C(C(=O)OCC)N1
Computed Properties
- Exact Mass: 303.01100
- Monoisotopic Mass: 303.011
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 297
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.9
- Topological Polar Surface Area: 68.4?2
Experimental Properties
- Density: 1.455
- Boiling Point: 405.5°C at 760 mmHg
- Flash Point: 199.1°C
- Refractive Index: 1.544
- PSA: 68.39000
- LogP: 2.43900
1H-Pyrrole-2,4-dicarboxylicacid, 5-bromo-3-methyl-, 2,4-diethyl ester Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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