[5-methyl-6-(morpholin-4-yl)pyridin-3-yl]boronic acid hydrochloride

• ChemBase ID: 29868
• Molecular Formular: C10H16BClN2O3
• Molecular Mass: 258.50964
• Monoisotopic Mass: 258.09425046
• SMILES: c1(cnc(c(c1)C)N1CCOCC1)B(O)O.Cl
• Canonical SMILES: Cc1cc(cnc1N1CCOCC1)B(O)O.Cl
• InChI: InChI=1S/C10H15BN2O3.ClH/c1-8-6-9(11(14)15)7-12-10(8)13-2-4-16-5-3-13;/h6-7,14-15H,2-5H2,1H3;1H
• InChIKey: IIFFJYFVBBCWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-6-(morpholin-4-yl)pyridin-3-yl]boronic acid hydrochloride
• IUPAC Traditional name: 5-methyl-6-(morpholin-4-yl)pyridin-3-ylboronic acid hydrochloride
• Synonyms: 5-Methyl-6-morpholinopyridin-3-ylboronic acid hydrochloride

Database IDs

• MDL Number: MFCD11040540
• PubChem SID: 160993175
• PubChem CID: 43819154

CALCULATED PROPERTIES

• Acid pKa: 8.749118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.018196
• LogD (pH = 7.4): 1.3873891
• Log P: 1.4155
• Molar Refractivity: 57.3044 cm^3
• Polarizability: 22.891684 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%