- Palladium-Catalyzed Hydroxycarbonylation of (Hetero)aryl Halides for DNA-Encoded Chemical Library SynthesisLi, Jian-Yuan; Miklossy, Gabriella; Modukuri, Ram K.; Bohren, Kurt M.; Yu, Zhifeng; et al, Bioconjugate Chemistry, 2019, 30(8), 2209-2215
Cas no 2375204-83-2 (5-(Trifluoromethyl)pyrimidine-4-carboxylic acid)
2375204-83-2 structure
Product Name:5-(Trifluoromethyl)pyrimidine-4-carboxylic acid
CAS No:2375204-83-2
MF:C6H3F3N2O2
MW:192.095431566238
CID:5667254
PubChem ID:155290942
Update Time:2023-09-11
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- 2375204-83-2
- 5-(Trifluoromethyl)pyrimidine-4-carboxylic acid
- 4-Pyrimidinecarboxylic acid, 5-(trifluoromethyl)-
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- Inchi: 1S/C6H3F3N2O2/c7-6(8,9)3-1-10-2-11-4(3)5(12)13/h1-2H,(H,12,13)
- InChI Key: XLSNNEUKUUFHJC-UHFFFAOYSA-N
- SMILES: FC(C1=CN=CN=C1C(=O)O)(F)F
Computed Properties
- Exact Mass: 192.01466183g/mol
- Monoisotopic Mass: 192.01466183g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 207
- 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: 0.9
- Topological Polar Surface Area: 63.1?2
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Production Method
Production Method 1
Reaction Conditions
1.1 Solvents: Acetonitrile , Water ; 16 h, pH 9.5, rt → 45 °C
1.2 Reagents: Sodium chloride Solvents: Ethanol ; overnight, -20 °C
1.3 Reagents: Cesium hydroxide Catalysts: Palladate(1-), [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[2′-(dicyclohexylphos… Solvents: 1-Methoxy-2-propanol , Water ; 15 h, 80 °C
1.2 Reagents: Sodium chloride Solvents: Ethanol ; overnight, -20 °C
1.3 Reagents: Cesium hydroxide Catalysts: Palladate(1-), [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[2′-(dicyclohexylphos… Solvents: 1-Methoxy-2-propanol , Water ; 15 h, 80 °C
Reference
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Raw materials
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Preparation Products
5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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