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

• ChemBase ID: 296693
• Molecular Formular: C10H15BN2O3
• Molecular Mass: 222.0487
• Monoisotopic Mass: 222.11757275
• SMILES: B(c1cc(c(nc1)N1CCOCC1)C)(O)O
• Canonical SMILES: Cc1cc(cnc1N1CCOCC1)B(O)O
• InChI: InChI=1S/C10H15BN2O3/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
• InChIKey: PTYCDSJIQDOWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-6-(morpholin-4-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-methyl-6-(morpholin-4-yl)pyridin-3-ylboronic acid
• Synonyms: 5-Methyl-6-(4-morpholinyl)pyridine-3-boronic acid; 5-甲基-6-(4-吗啉基)吡啶-3-硼酸

Database IDs

• MDL Number: MFCD10566507
• PubChem SID: 180682224
• PubChem CID: 43819155

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

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%