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

• ChemBase ID: 52683
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: c1(cnc(cc1)N1CCCC1)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)N1CCCC1)O
• InChI: InChI=1S/C9H13BN2O2/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
• InChIKey: XRIDMVCUHIKAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(pyrrolidin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridin-3-ylboronic acid
• Synonyms: 6-Pyrrolidin-1-yl-pyridine-3-boronic acid; 6-(PYRROLIDIN-1-YL)PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1150114-75-2
• MDL Number: MFCD06801704
• PubChem SID: 162057446
• PubChem CID: 46737701

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%