4-ethynyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 814002
• Molecular Formular: C13H16BNO2
• Molecular Mass: 229.08264
• Monoisotopic Mass: 229.12740916
• SMILES: n1c(cc(cc1)C#C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: C#Cc1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-6-10-7-8-15-11(9-10)14-16-12(2,3)13(4,5)17-14/h1,7-9H,2-5H3
• InChIKey: KLUBXTNEJIVVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 4-ethynyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 4-ethynyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4686472
• LogD (pH = 7.4): 3.4686995
• Log P: 3.4687
• Molar Refractivity: 59.042 cm^3
• Polarizability: 25.681803 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%