4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine

• ChemBase ID: 290778
• Molecular Formular: C16H23BN2O4
• Molecular Mass: 318.17582
• Monoisotopic Mass: 318.17508763
• SMILES: O=C(N1CCOCC1)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1
• Canonical SMILES: O=C(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)13-9-12(10-18-11-13)14(20)19-5-7-21-8-6-19/h9-11H,5-8H2,1-4H3
• InChIKey: IEAOXNVWSKRLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonyl]morpholine
• Synonyms: Morpholino(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanone; 5-(MORPHOLINE-4-CARBONYL)PYRIDINE-3-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073371-92-2
• PubChem SID: 180676309
• PubChem CID: 16414229

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3897116
• LogD (pH = 7.4): 1.3899964
• Log P: 1.39
• Molar Refractivity: 81.5025 cm^3
• Polarizability: 33.289265 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%