(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)boronic acid

• ChemBase ID: 803093
• Molecular Formular: C6H12BNO2
• Molecular Mass: 140.97598
• Monoisotopic Mass: 141.09610903
• SMILES: B(O)(O)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)B(O)O
• InChI: InChI=1S/C6H12BNO2/c1-8-4-2-6(3-5-8)7(9)10/h2,9-10H,3-5H2,1H3
• InChIKey: PEAKMPWXINHZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,2,3,6-tetrahydropyridin-4-yl)boronic acid
• IUPAC Traditional name: 1-methyl-3,6-dihydro-2H-pyridin-4-ylboronic acid
• Synonyms: (1-METHYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.764868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.725425
• LogD (pH = 7.4): -0.9732428
• Log P: -0.3942
• Molar Refractivity: 37.5496 cm^3
• Polarizability: 15.56057 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%