(quinazolin-7-yl)boronic acid

• ChemBase ID: 802021
• Molecular Formular: C8H7BN2O2
• Molecular Mass: 173.96438
• Monoisotopic Mass: 174.06005787
• SMILES: B(O)(O)c1ccc2c(c1)ncnc2
• Canonical SMILES: OB(c1ccc2c(c1)ncnc2)O
• InChI: InChI=1S/C8H7BN2O2/c12-9(13)7-2-1-6-4-10-5-11-8(6)3-7/h1-5,12-13H
• InChIKey: WAPOSZXCZRHKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinazolin-7-yl)boronic acid
• IUPAC Traditional name: quinazolin-7-ylboronic acid
• Synonyms: QUINAZOLIN-7-YLBORANEDIOL

Database IDs

• CAS Number: 899438-46-1

CALCULATED PROPERTIES

• Acid pKa: 8.64067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9075839
• LogD (pH = 7.4): 0.8837657
• Log P: 0.9079
• Molar Refractivity: 43.346 cm^3
• Polarizability: 19.266666 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%