Cas no 52459-25-3 (1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester)
52459-25-3 structure
Product Name:1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester
CAS No:52459-25-3
MF:C8H9NO3
MW:167.161962270737
CID:359576
PubChem ID:71365627
Update Time:2025-04-19
1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester
- methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
- DTXSID60789026
- 52459-25-3
-
- Inchi： 1S/C8H9NO3/c1-5-3-9-6(4-10)7(5)8(11)12-2/h3-4,9H,1-2H3
- InChI Key： OFHHGUFHWSDUAI-UHFFFAOYSA-N
- SMILES： O(C)C(C1=C(C=O)NC=C1C)=O
Computed Properties
- Exact Mass: 167.05827
- Monoisotopic Mass: 167.058243149g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 193
- 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: 0.7
- Topological Polar Surface Area: 59.2?2
Experimental Properties
- PSA: 59.16
1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
52459-25-3 (1H-Pyrrole-3-carboxylic acid, 2-formyl-4-methyl-, methyl ester) Related Products
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