[6-(cyclobutylamino)pyridin-2-yl]boronic acid

• ChemBase ID: 804909
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: B(O)(O)c1nc(ccc1)NC1CCC1
• Canonical SMILES: OB(c1cccc(n1)NC1CCC1)O
• InChI: InChI=1S/C9H13BN2O2/c13-10(14)8-5-2-6-9(12-8)11-7-3-1-4-7/h2,5-7,13-14H,1,3-4H2,(H,11,12)
• InChIKey: NOMBXXLSWJWVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(cyclobutylamino)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(cyclobutylamino)pyridin-2-ylboronic acid
• Synonyms: 6-(CYCLOBUTYLAMINO)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.0515375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0851138
• LogD (pH = 7.4): 2.0040653
• Log P: 2.0915
• Molar Refractivity: 51.0796 cm^3
• Polarizability: 20.421495 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%