(6-butoxypyridin-3-yl)boronic acid

• ChemBase ID: 795929
• Molecular Formular: C9H14BNO3
• Molecular Mass: 195.02336
• Monoisotopic Mass: 195.10667371
• SMILES: B(O)(O)c1cnc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cn1)B(O)O
• InChI: InChI=1S/C9H14BNO3/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h4-5,7,12-13H,2-3,6H2,1H3
• InChIKey: HSYJYFISWIDAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-butoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-butoxypyridin-3-ylboronic acid
• Synonyms: Boronic acid, (6-butoxy-3-pyridinyl)- (9CI)

Database IDs

• CAS Number: 193400-34-9

CALCULATED PROPERTIES

• Acid pKa: 8.527378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9807271
• LogD (pH = 7.4): 1.9501237
• Log P: 1.9812
• Molar Refractivity: 49.0969 cm^3
• Polarizability: 20.688335 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%