Cas no 2375204-83-2 (5-(Trifluoromethyl)pyrimidine-4-carboxylic acid)

5-(Trifluoromethyl)pyrimidine-4-carboxylic acid structure
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

    • 2375204-83-2
    • 5-(Trifluoromethyl)pyrimidine-4-carboxylic acid
    • 4-Pyrimidinecarboxylic acid, 5-(trifluoromethyl)-
    • 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
Reference
Palladium-Catalyzed Hydroxycarbonylation of (Hetero)aryl Halides for DNA-Encoded Chemical Library Synthesis
Li, Jian-Yuan; Miklossy, Gabriella; Modukuri, Ram K.; Bohren, Kurt M.; Yu, Zhifeng; et al, Bioconjugate Chemistry, 2019, 30(8), 2209-2215

5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Raw materials

5-(Trifluoromethyl)pyrimidine-4-carboxylic acid Preparation Products

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