[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]boronic acid

• ChemBase ID: 180464
• Molecular Formular: C9H13BClNO3
• Molecular Mass: 229.46842
• Monoisotopic Mass: 229.06770136
• SMILES: c1(c(cc(cn1)B(O)O)Cl)OCC(C)C
• Canonical SMILES: CC(COc1ncc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C9H13BClNO3/c1-6(2)5-15-9-8(11)3-7(4-12-9)10(13)14/h3-4,6,13-14H,5H2,1-2H3
• InChIKey: QWZDHUOBERCAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-6-(2-methylpropoxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-chloro-6-(2-methylpropoxy)pyridin-3-ylboronic acid
• Synonyms: 3-Chloro-2-isobutoxypyridine-5-boronic acid

Database IDs

• CAS Number: 1217500-89-4
• PubChem SID: 164236374
• PubChem CID: 46739600

CALCULATED PROPERTIES

• Acid pKa: 8.443333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5052066
• LogD (pH = 7.4): 2.4682672
• Log P: 2.5057
• Molar Refractivity: 53.7723 cm^3
• Polarizability: 22.632135 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true