{2-[benzyl(methyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807370
• Molecular Formular: C12H14BN3O2
• Molecular Mass: 243.06946
• Monoisotopic Mass: 243.1179071
• SMILES: B(O)(O)c1cnc(nc1)N(C)Cc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C12H14BN3O2/c1-16(9-10-5-3-2-4-6-10)12-14-7-11(8-15-12)13(17)18/h2-8,17-18H,9H2,1H3
• InChIKey: MTXVZNDOPYZVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[benzyl(methyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[benzyl(methyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[BENZYL(METHYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.397535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2272198
• LogD (pH = 7.4): 2.1864932
• Log P: 2.2279
• Molar Refractivity: 66.255 cm^3
• Polarizability: 26.16112 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%