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

• ChemBase ID: 812341
• Molecular Formular: C15H18BNO2
• Molecular Mass: 255.11992
• Monoisotopic Mass: 255.14305922
• SMILES: CC1(C)OB(OC1(C)C)c1c2c(cccc2)ncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h5-10H,1-4H3
• InChIKey: LJFSIDNUMPTTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: QUINOLINE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1035458-54-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9896858
• LogD (pH = 7.4): 3.9897985
• Log P: 3.9898
• Molar Refractivity: 69.6344 cm^3
• Polarizability: 30.672943 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%