(2-methoxypyridin-3-yl)boronic acid hydrate

• ChemBase ID: 92637
• Molecular Formular: C6H10BNO4
• Molecular Mass: 170.9589
• Monoisotopic Mass: 171.07028821
• SMILES: n1c(c(ccc1)B(O)O)OC.O
• Canonical SMILES: COc1ncccc1B(O)O.O
• InChI: InChI=1S/C6H8BNO3.H2O/c1-11-6-5(7(9)10)3-2-4-8-6;/h2-4,9-10H,1H3;1H2
• InChIKey: DHHSGONJRVICQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxypyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 2-methoxypyridin-3-ylboronic acid hydrate
• Synonyms: 2-METHOXYPYRIDINE-3-BORONIC ACID HYDRATE; 2-Methoxypyridin-3-ylboronic acid hydrate

Database IDs

• CAS Number: 163105-90-6
• MDL Number: MFCD06659055
• PubChem SID: 162079335
• PubChem CID: 44119796

CALCULATED PROPERTIES

• Acid pKa: 8.06357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7725077
• LogD (pH = 7.4): 0.68889683
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.18654 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%