pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate

• ChemBase ID: 100246
• Molecular Formular: C17H12F5NO4
• Molecular Mass: 389.273496
• Monoisotopic Mass: 389.06864897
• SMILES: n1c(ccc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)OC1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO4/c18-11-12(19)14(21)16(15(22)13(11)20)27-17(24)8-1-2-10(23-7-8)26-9-3-5-25-6-4-9/h1-2,7,9H,3-6H2
• InChIKey: DOADFHHFWSVLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate
• IUPAC Traditional name: pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate
• Synonyms: pentafluorophenyl 6-(tetrahydropyran-4-yloxy)nicotinate; Pentafluorophenyl-2-(tetrahydropyran-4-yloxy)pyridine-5-carboxylate; Pentafluorophenyl 6-(tetrahydropyran-4-yloxy)nicotinate 97%

Database IDs

• CAS Number: 910036-96-3
• MDL Number: MFCD09702389
• PubChem SID: 162086588
• PubChem CID: 24229582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5284798
• LogD (pH = 7.4): 3.5284908
• Log P: 3.5284908
• Molar Refractivity: 82.0382 cm^3
• Polarizability: 30.440678 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114.5-118°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%