[6-(pyrrolidin-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804873
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: B(O)(O)c1nc(ccc1)N1CCCC1
• Canonical SMILES: OB(c1cccc(n1)N1CCCC1)O
• InChI: InChI=1S/C9H13BN2O2/c13-10(14)8-4-3-5-9(11-8)12-6-1-2-7-12/h3-5,13-14H,1-2,6-7H2
• InChIKey: VPXRXMTXRIZCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(pyrrolidin-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(PYRROLIDIN-1-YL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.047973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.310246
• LogD (pH = 7.4): 2.227127
• Log P: 2.3151
• Molar Refractivity: 51.0432 cm^3
• Polarizability: 20.420952 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%