[6-(1,3-dioxolan-2-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 291129
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: OB(c1ccc(C2OCCO2)nc1)O
• Canonical SMILES: OB(c1ccc(nc1)C1OCCO1)O
• InChI: InChI=1S/C8H10BNO4/c11-9(12)6-1-2-7(10-5-6)8-13-3-4-14-8/h1-2,5,8,11-12H,3-4H2
• InChIKey: CHBZOUJAMDSHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1,3-dioxolan-2-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(1,3-dioxolan-2-yl)pyridin-3-ylboronic acid
• Synonyms: (6-(1,3-Dioxolan-2-yl)pyridin-3-yl)boronic acid; 2-(1,3-DIOXOLAN-2-YL)PYRIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 1072952-38-5
• MDL Number: MFCD06659509
• PubChem SID: 180676660
• PubChem CID: 44754840

CALCULATED PROPERTIES

• Acid pKa: 8.362037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35815078
• LogD (pH = 7.4): 0.31404424
• Log P: 0.3588
• Molar Refractivity: 43.4721 cm^3
• Polarizability: 18.867878 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%