2-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

• ChemBase ID: 802072
• Molecular Formular: C15H18BNO2
• Molecular Mass: 255.11992
• Monoisotopic Mass: 255.14305922
• SMILES: c1cc2c(cc1)ccc(n2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-10-9-11-7-5-6-8-12(11)17-13/h5-10H,1-4H3
• InChIKey: CPQLMRKMQTWMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)QUINOLINE

Database IDs

• CAS Number: 1226995-21-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6883698
• LogD (pH = 7.4): 4.6884
• Log P: 4.6884
• Molar Refractivity: 69.9479 cm^3
• Polarizability: 30.674866 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%