[2-(dimethylamino)pyrimidin-5-yl]boronic acid

• ChemBase ID: 803623
• Molecular Formular: C6H10BN3O2
• Molecular Mass: 166.9735
• Monoisotopic Mass: 167.08660698
• SMILES: B(O)(O)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)B(O)O)C
• InChI: InChI=1S/C6H10BN3O2/c1-10(2)6-8-3-5(4-9-6)7(11)12/h3-4,11-12H,1-2H3
• InChIKey: JHGMROYFIMQNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(dimethylamino)pyrimidin-5-ylboronic acid
• Synonyms: 2-DIMETHYLAMINOPYRIMIDINYL-5-BORONIC ACID

Database IDs

• CAS Number: 756817-82-0

CALCULATED PROPERTIES

• Acid pKa: 8.403144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4505983
• LogD (pH = 7.4): 0.41039997
• Log P: 0.4513
• Molar Refractivity: 41.6424 cm^3
• Polarizability: 16.603962 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%