[5-(2-methylpiperidin-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804142
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1cnc(cn1)N1CCCCC1C
• Canonical SMILES: CC1CCCCN1c1cnc(cn1)B(O)O
• InChI: InChI=1S/C10H16BN3O2/c1-8-4-2-3-5-14(8)10-7-12-9(6-13-10)11(15)16/h6-8,15-16H,2-5H2,1H3
• InChIKey: TWEZIKNWKONLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methylpiperidin-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-(2-methylpiperidin-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 5-(2-METHYLPIPERIDIN-1-YL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.013006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.811267
• LogD (pH = 7.4): 1.718276
• Log P: 1.8126
• Molar Refractivity: 57.9061 cm^3
• Polarizability: 23.221008 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%