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

• ChemBase ID: 244088
• Molecular Formular: C9H14BClN2O2
• Molecular Mass: 228.48366
• Monoisotopic Mass: 228.08368578
• SMILES: c1(B(O)O)cnc(N2CCCC2)cc1.Cl
• Canonical SMILES: OB(c1ccc(nc1)N1CCCC1)O.Cl
• InChI: InChI=1S/C9H13BN2O2.ClH/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12;/h3-4,7,13-14H,1-2,5-6H2;1H
• InChIKey: LJMHYIOWZAXVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid hydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridin-3-ylboronic acid hydrochloride
• Synonyms: [6-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid hydrochloride

Database IDs

• MDL Number: MFCD22628446
• PubChem SID: 164299998
• PubChem CID: 71757415

CALCULATED PROPERTIES

• Acid pKa: 8.732187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4155883
• LogD (pH = 7.4): 1.5932429
• Log P: 1.6165
• Molar Refractivity: 50.7297 cm^3
• Polarizability: 20.415964 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%