[2-(6-methoxypyridin-3-yl)cyclopropyl]boronic acid

• ChemBase ID: 800580
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(O)(O)C1C(C1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC1B(O)O
• InChI: InChI=1S/C9H12BNO3/c1-14-9-3-2-6(5-11-9)7-4-8(7)10(12)13/h2-3,5,7-8,12-13H,4H2,1H3
• InChIKey: IWPAXBUFICKUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-methoxypyridin-3-yl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(6-methoxypyridin-3-yl)cyclopropylboronic acid
• Synonyms: TRANS-2-(6-METHOXYPYRIDIN-3-YL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.802081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2479792
• LogD (pH = 7.4): 1.2337885
• Log P: 1.2506
• Molar Refractivity: 47.0755 cm^3
• Polarizability: 19.906673 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%