4-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine

• ChemBase ID: 99417
• Molecular Formular: C15H22BFN2O3
• Molecular Mass: 308.1561832
• Monoisotopic Mass: 308.17075119
• SMILES: B1(c2c(c(ncc2)N2CCOCC2)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Fc1c(nccc1B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C15H22BFN2O3/c1-14(2)15(3,4)22-16(21-14)11-5-6-18-13(12(11)17)19-7-9-20-10-8-19/h5-6H,7-10H2,1-4H3
• InChIKey: PRTVABCMQIBLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine
• IUPAC Traditional name: 4-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine
• Synonyms: 4-[3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]morpholine; 3-Fluoro-2-(morpholin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Fluoro-2-(morpholin-4-yl)pyridine-4-boronic acid, pinacol ester; 3-FLUORO-2-(4-MORPHOLINO)PYRIDINE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 957198-29-7
• MDL Number: MFCD07781241
• PubChem SID: 162085685
• PubChem CID: 16414237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3483074
• LogD (pH = 7.4): 3.348399
• Log P: 3.3484
• Molar Refractivity: 77.5892 cm^3
• Polarizability: 31.276846 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%