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

• ChemBase ID: 52686
• Molecular Formular: C10H15BN2O2
• Molecular Mass: 206.0493
• Monoisotopic Mass: 206.12265813
• SMILES: c1(cnc(cc1)N1CCCCC1)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)N1CCCCC1)O
• InChI: InChI=1S/C10H15BN2O2/c14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h4-5,8,14-15H,1-3,6-7H2
• InChIKey: FPXBTJSTSXJJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1002129-33-0
• MDL Number: MFCD06801705
• PubChem SID: 162057449
• PubChem CID: 46739524

CALCULATED PROPERTIES

• Acid pKa: 8.732189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8118826
• LogD (pH = 7.4): 1.9895428
• Log P: 2.0128
• Molar Refractivity: 55.3307 cm^3
• Polarizability: 22.254873 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: 98%; 99%