2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 292102
• Molecular Formular: C16H22BN3O2
• Molecular Mass: 299.17578
• Monoisotopic Mass: 299.18050736
• SMILES: N#Cc1c(N2CCCC2)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#Cc1cc(cnc1N1CCCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13-9-12(10-18)14(19-11-13)20-7-5-6-8-20/h9,11H,5-8H2,1-4H3
• InChIKey: YCEOZTZRGDGDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Database IDs

• CAS Number: 1356068-52-4
• MDL Number: MFCD16996763
• PubChem SID: 180677633
• PubChem CID: 53217323

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6920412
• LogD (pH = 7.4): 3.6920993
• Log P: 3.6921
• Molar Refractivity: 81.5609 cm^3
• Polarizability: 32.71217 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%