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

• ChemBase ID: 97354
• Molecular Formular: C15H10F5N3O3
• Molecular Mass: 375.250216
• Monoisotopic Mass: 375.0642323
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cnc(nc1)N1CCOCC1)F)F)F
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H10F5N3O3/c16-8-9(17)11(19)13(12(20)10(8)18)26-14(24)7-5-21-15(22-6-7)23-1-3-25-4-2-23/h5-6H,1-4H2
• InChIKey: SXCSIAUTNMKWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 941717-05-1
• MDL Number: MFCD09879983
• PubChem SID: 162083964
• PubChem CID: 24229769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9929895
• LogD (pH = 7.4): 2.9930098
• Log P: 2.99301
• Molar Refractivity: 79.0563 cm^3
• Polarizability: 28.293858 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%