dimethyl (quinolin-8-yl)boronate

• ChemBase ID: 12424
• Molecular Formular: C11H12BNO2
• Molecular Mass: 201.02948
• Monoisotopic Mass: 201.09610903
• SMILES: n1cccc2cccc(c12)B(OC)OC
• Canonical SMILES: COB(c1cccc2c1nccc2)OC
• InChI: InChI=1S/C11H12BNO2/c1-14-12(15-2)10-7-3-5-9-6-4-8-13-11(9)10/h3-8H,1-2H3
• InChIKey: GIEJWPRDIRLUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (quinolin-8-yl)boronate
• IUPAC Traditional name: dimethyl quinolin-8-ylboronate
• Synonyms: 8-Quinolineboronic acid dimethyl ester

Database IDs

• CAS Number: 1259393-04-8
• MDL Number: MFCD03788428
• PubChem SID: 160975731
• PubChem CID: 3551072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1802971
• LogD (pH = 7.4): 3.1849403
• Log P: 3.185
• Molar Refractivity: 53.4894 cm^3
• Polarizability: 24.024973 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%