[2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807357
• Molecular Formular: C10H12BN3O2
• Molecular Mass: 217.03218
• Monoisotopic Mass: 217.10225704
• SMILES: B(O)(O)c1cnc(nc1)n1c(ccc1C)C
• Canonical SMILES: OB(c1cnc(nc1)n1c(C)ccc1C)O
• InChI: InChI=1S/C10H12BN3O2/c1-7-3-4-8(2)14(7)10-12-5-9(6-13-10)11(15)16/h3-6,15-16H,1-2H3
• InChIKey: ZRQQMQHPUSXVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: [2-(2,5-DIMETHYL-1H-PYRROL-1-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.396858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1503515
• LogD (pH = 7.4): 1.1094338
• Log P: 1.1509
• Molar Refractivity: 67.2656 cm^3
• Polarizability: 22.603363 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%