Cas no 61416-98-6 (4,5-Pyrimidinedicarboxylic acid, 6-methyl-2-phenyl-)
61416-98-6 structure
Product Name:4,5-Pyrimidinedicarboxylic acid, 6-methyl-2-phenyl-
CAS No:61416-98-6
MF:C13H10N2O4
MW:258.229503154755
CID:480239
PubChem ID:12301270
Update Time:2025-04-19
4,5-Pyrimidinedicarboxylic acid, 6-methyl-2-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 4,5-Pyrimidinedicarboxylic acid, 6-methyl-2-phenyl-
- 6-Methyl-2-phenyl-4,5-pyrimidinedicarboxylic acid
- 6-methyl-2-phenylpyrimidine-4,5-dicarboxylic acid
- DTXSID70486498
- 61416-98-6
-
- Inchi： 1S/C13H10N2O4/c1-7-9(12(16)17)10(13(18)19)15-11(14-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)(H,18,19)
- InChI Key： YBKUDFKURJNQIL-UHFFFAOYSA-N
- SMILES： OC(C1=C(C(=O)O)N=C(C2C=CC=CC=2)N=C1C)=O
Computed Properties
- Exact Mass: 258.0641
- Monoisotopic Mass: 258.06405680g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 3
- Complexity: 355
- 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: 1.7
- Topological Polar Surface Area: 100?2
Experimental Properties
- PSA: 100.38
4,5-Pyrimidinedicarboxylic acid, 6-methyl-2-phenyl- Related Literature
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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