[2-(pyridin-3-yl)cyclopropyl]boronic acid

• ChemBase ID: 800578
• Molecular Formular: C8H10BNO2
• Molecular Mass: 162.9815
• Monoisotopic Mass: 163.08045897
• SMILES: B(O)(O)C1C(C1)c1cnccc1
• Canonical SMILES: OB(C1CC1c1cccnc1)O
• InChI: InChI=1S/C8H10BNO2/c11-9(12)8-4-7(8)6-2-1-3-10-5-6/h1-3,5,7-8,11-12H,4H2
• InChIKey: FWTHKEQPQHSVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-3-yl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)cyclopropylboronic acid
• Synonyms: TRANS-2-PYRIDIN-3-YLCYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.802291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5441589
• LogD (pH = 7.4): 0.7830824
• Log P: 0.8047
• Molar Refractivity: 40.2988 cm^3
• Polarizability: 17.370682 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%