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

• ChemBase ID: 292099
• Molecular Formular: C14H20BN3O2
• Molecular Mass: 273.1385
• Monoisotopic Mass: 273.1648573
• SMILES: N#Cc1c(N(C)C)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#Cc1cc(cnc1N(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)11-7-10(8-16)12(17-9-11)18(5)6/h7,9H,1-6H3
• InChIKey: TUTJYIDVNQKJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346809-50-4
• MDL Number: MFCD16995282
• PubChem SID: 180677630
• PubChem CID: 53217324

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3664312
• LogD (pH = 7.4): 3.3664992
• Log P: 3.3665
• Molar Refractivity: 74.0199 cm^3
• Polarizability: 29.758142 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%