[5-fluoro-2-(propan-2-yloxy)pyridin-4-yl]boronic acid

• ChemBase ID: 291253
• Molecular Formular: C8H11BFNO3
• Molecular Mass: 198.9872432
• Monoisotopic Mass: 199.08160184
• SMILES: CC(Oc1ncc(F)c(B(O)O)c1)C
• Canonical SMILES: OB(c1cc(OC(C)C)ncc1F)O
• InChI: InChI=1S/C8H11BFNO3/c1-5(2)14-8-3-6(9(12)13)7(10)4-11-8/h3-5,12-13H,1-2H3
• InChIKey: IEMIVKVJKMZTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(propan-2-yloxy)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-isopropoxypyridin-4-ylboronic acid
• Synonyms: (5-Fluoro-2-isopropoxypyridin-4-yl)boronic acid; 5-FLUORO-2-ISOPROPOXYPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1264127-92-5
• MDL Number: MFCD07374987
• PubChem SID: 180676784
• PubChem CID: 49760508

CALCULATED PROPERTIES

• Acid pKa: 7.906792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6672105
• LogD (pH = 7.4): 1.5516633
• Log P: 1.6689
• Molar Refractivity: 44.6071 cm^3
• Polarizability: 18.597246 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%