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

• ChemBase ID: 802077
• Molecular Formular: C15H18BNO2
• Molecular Mass: 255.11992
• Monoisotopic Mass: 255.14305922
• SMILES: c1cc2c(cc1)ccnc2B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1nccc2c1cccc2
• InChI: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-12-8-6-5-7-11(12)9-10-17-13/h5-10H,1-4H3
• InChIKey: UHRFTHSEOUSFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.289067
• LogD (pH = 7.4): 4.289297
• Log P: 4.2893
• Molar Refractivity: 70.3199 cm^3
• Polarizability: 30.669924 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%