[2-(6-methylpyridin-3-yl)cyclopropyl]boronic acid

• ChemBase ID: 800581
• Molecular Formular: C9H12BNO2
• Molecular Mass: 177.00808
• Monoisotopic Mass: 177.09610903
• SMILES: B(O)(O)C1C(C1)c1cnc(cc1)C
• Canonical SMILES: OB(C1CC1c1ccc(nc1)C)O
• InChI: InChI=1S/C9H12BNO2/c1-6-2-3-7(5-11-6)8-4-9(8)10(12)13/h2-3,5,8-9,12-13H,4H2,1H3
• InChIKey: ZEASNRCJHVOVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-methylpyridin-3-yl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(6-methylpyridin-3-yl)cyclopropylboronic acid
• Synonyms: TRANS-2-(6-METHYLPYRIDIN-3-YL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.802954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30686882
• LogD (pH = 7.4): 0.93743366
• Log P: 0.9753
• Molar Refractivity: 44.8903 cm^3
• Polarizability: 19.134277 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%