pentafluorophenyl pyrimidine-5-carboxylate

• ChemBase ID: 100244
• Molecular Formular: C11H3F5N2O2
• Molecular Mass: 290.145736
• Monoisotopic Mass: 290.01146845
• SMILES: n1cncc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1cncnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H3F5N2O2/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)4-1-17-3-18-2-4/h1-3H
• InChIKey: TZPLYNSLIVPKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl pyrimidine-5-carboxylate
• IUPAC Traditional name: pentafluorophenyl pyrimidine-5-carboxylate
• Synonyms: pentafluorophenyl pyrimidine-5-carboxylate; Pentafluorophenyl pyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 921938-48-9
• MDL Number: MFCD09702344
• PubChem SID: 162086442
• PubChem CID: 24229455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.42468
• LogD (pH = 7.4): 2.4246805
• Log P: 2.4246805
• Molar Refractivity: 55.6072 cm^3
• Polarizability: 19.913477 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%