[2-(dimethylamino)pyridin-4-yl]boronic acid

• ChemBase ID: 814939
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: B(O)(O)c1cc(ncc1)N(C)C
• Canonical SMILES: CN(c1nccc(c1)B(O)O)C
• InChI: InChI=1S/C7H11BN2O2/c1-10(2)7-5-6(8(11)12)3-4-9-7/h3-5,11-12H,1-2H3
• InChIKey: UEJBHXVBUABNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-(dimethylamino)pyridin-4-ylboronic acid
• Synonyms: 2-(dimethylamino)pyridin-4-ylboronic acid

Database IDs

• CAS Number: 1207749-70-9

CALCULATED PROPERTIES

• Acid pKa: 8.588155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2775177
• LogD (pH = 7.4): 1.2635812
• Log P: 1.2909
• Molar Refractivity: 43.1887 cm^3
• Polarizability: 17.464853 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%