[5-(3-methylpiperidin-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804140
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1cnc(cn1)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)c1cnc(cn1)B(O)O
• InChI: InChI=1S/C10H16BN3O2/c1-8-3-2-4-14(7-8)10-6-12-9(5-13-10)11(15)16/h5-6,8,15-16H,2-4,7H2,1H3
• InChIKey: LDFHESCYFKCMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-methylpiperidin-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-(3-methylpiperidin-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 5-(3-METHYLPIPERIDIN-1-YL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.800972
• LogD (pH = 7.4): 1.7083353
• Log P: 1.8023
• Molar Refractivity: 57.9589 cm^3
• Polarizability: 23.221092 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.014848

PROPERTIES

Product Information

• Purity: 98%