(quinolin-7-yl)boronic acid

• ChemBase ID: 78158
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: n1cccc2ccc(cc12)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)nccc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12-13H
• InChIKey: ZMEMBOIUHLWVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-7-yl)boronic acid
• IUPAC Traditional name: quinolin-7-ylboronic acid
• Synonyms: Quinolin-7-ylboronic acid; 7-Boronoquinoline; Quinoline-7-boronic acid

Database IDs

• CAS Number: 629644-82-2
• MDL Number: MFCD11100750
• PubChem SID: 162042973
• PubChem CID: 21886457

CALCULATED PROPERTIES

• Acid pKa: 8.721875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7284871
• LogD (pH = 7.4): 1.7090822
• Log P: 1.7292
• Molar Refractivity: 44.5248 cm^3
• Polarizability: 20.178768 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%