pentafluorophenyl 2-(pyridin-4-yl)pyrimidine-5-carboxylate

• ChemBase ID: 97375
• Molecular Formular: C16H6F5N3O2
• Molecular Mass: 367.229756
• Monoisotopic Mass: 367.03801755
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cnc(nc1)c1ccncc1)F)F)F
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5N3O2/c17-9-10(18)12(20)14(13(21)11(9)19)26-16(25)8-5-23-15(24-6-8)7-1-3-22-4-2-7/h1-6H
• InChIKey: BXINIWMAHRQYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(pyridin-4-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-(pyridin-4-yl)pyrimidine-5-carboxylate
• Synonyms: Pentafluorophenyl 2-pyridin-4-ylpyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 946409-27-4
• PubChem SID: 162083985
• PubChem CID: 24229734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6044781
• LogD (pH = 7.4): 3.6061723
• Log P: 3.6061938
• Molar Refractivity: 88.8614 cm^3
• Polarizability: 28.931187 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful