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

• ChemBase ID: 797665
• Molecular Formular: C14H20BNO2
• Molecular Mass: 245.1251
• Monoisotopic Mass: 245.15870929
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)C1CC1
• InChI: InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-11(8-16-9-12)10-5-6-10/h7-10H,5-6H2,1-4H3
• InChIKey: ZEPYWCGUQASUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1220696-43-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2593164
• LogD (pH = 7.4): 3.2782521
• Log P: 3.2785
• Molar Refractivity: 65.9448 cm^3
• Polarizability: 27.820873 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%