(2-ethoxy-5-fluoropyridin-4-yl)boronic acid

• ChemBase ID: 291863
• Molecular Formular: C7H9BFNO3
• Molecular Mass: 184.9606632
• Monoisotopic Mass: 185.06595177
• SMILES: Fc1cnc(OCC)cc1B(O)O
• Canonical SMILES: CCOc1ncc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H9BFNO3/c1-2-13-7-3-5(8(11)12)6(9)4-10-7/h3-4,11-12H,2H2,1H3
• InChIKey: YMAWRCDGUJRSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-ethoxy-5-fluoropyridin-4-ylboronic acid
• Synonyms: (2-Ethoxy-5-fluoropyridin-4-yl)boronic acid; 2-ETHOXY-5-FLUOROPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1259370-15-4
• MDL Number: MFCD07374986
• PubChem SID: 180677394
• PubChem CID: 49760396

CALCULATED PROPERTIES

• Acid pKa: 7.907613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2541136
• LogD (pH = 7.4): 1.1387576
• Log P: 1.2558
• Molar Refractivity: 40.1883 cm^3
• Polarizability: 16.779097 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%