Cas no 61327-53-5 (4-Pyridinecarboxylic acid, 1,2-dihydro-1,3-dimethyl-2-oxo-, methyl ester)
61327-53-5 structure
Product Name:4-Pyridinecarboxylic acid, 1,2-dihydro-1,3-dimethyl-2-oxo-, methyl ester
CAS No:61327-53-5
MF:C9H11NO3
MW:181.188542604446
CID:483852
PubChem ID:12342658
Update Time:2025-04-19
4-Pyridinecarboxylic acid, 1,2-dihydro-1,3-dimethyl-2-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Pyridinecarboxylic acid, 1,2-dihydro-1,3-dimethyl-2-oxo-, methyl ester
- methyl 1,3-dimethyl-2-oxopyridine-4-carboxylate
- 61327-53-5
- DTXSID20492221
- Methyl 1,3-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxylate
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- Inchi： 1S/C9H11NO3/c1-6-7(9(12)13-3)4-5-10(2)8(6)11/h4-5H,1-3H3
- InChI Key： JEHJNEODEMNOFT-UHFFFAOYSA-N
- SMILES： O=C1C(C)=C(C(=O)OC)C=CN1C
Computed Properties
- Exact Mass: 181.07393
- Monoisotopic Mass: 181.07389321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 315
- 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: 0.3
- Topological Polar Surface Area: 46.6?2
Experimental Properties
- PSA: 46.61
4-Pyridinecarboxylic acid, 1,2-dihydro-1,3-dimethyl-2-oxo-, methyl ester Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Camelia Henríquez,Edwin Palacio,Víctor Cerdà Anal. Methods, 2014,6, 8494-8504
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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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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