[5-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 290683
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: OB(c1cc(N2CCCC2)cnc1)O
• Canonical SMILES: OB(c1cncc(c1)N1CCCC1)O
• InChI: InChI=1S/C9H13BN2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h5-7,13-14H,1-4H2
• InChIKey: QCIRMYSMZJXOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)pyridin-3-ylboronic acid
• Synonyms: (5-(Pyrrolidin-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1218790-56-7
• PubChem SID: 180676214
• PubChem CID: 53216357

CALCULATED PROPERTIES

• Acid pKa: 8.404503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89483535
• LogD (pH = 7.4): 0.87676233
• Log P: 0.9179
• Molar Refractivity: 50.4162 cm^3
• Polarizability: 20.416843 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%