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

• ChemBase ID: 32690
• Molecular Formular: C8H11BClNO2
• Molecular Mass: 199.44244
• Monoisotopic Mass: 199.05713668
• SMILES: c1(c(ccc(n1)C(C)C)B(O)O)Cl
• Canonical SMILES: CC(c1ccc(c(n1)Cl)B(O)O)C
• InChI: InChI=1S/C8H11BClNO2/c1-5(2)7-4-3-6(9(12)13)8(10)11-7/h3-5,12-13H,1-2H3
• InChIKey: FBLHWIQSYHMHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(propan-2-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-chloro-6-isopropylpyridin-3-ylboronic acid
• Synonyms: 2-Chloro-6-isopropylpyridine-3-boronic acid

Database IDs

• CAS Number: 1003043-37-5
• MDL Number: MFCD08274472
• PubChem SID: 160995997
• PubChem CID: 17750232

CALCULATED PROPERTIES

• Acid pKa: 8.188716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5769103
• LogD (pH = 7.4): 2.5126576
• Log P: 2.5778
• Molar Refractivity: 48.1056 cm^3
• Polarizability: 20.04422 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false