(4-methylpyrimidin-5-yl)boronic acid

• ChemBase ID: 801492
• Molecular Formular: C5H7BN2O2
• Molecular Mass: 137.93228
• Monoisotopic Mass: 138.06005787
• SMILES: B(O)(O)c1c(ncnc1)C
• Canonical SMILES: OB(c1cncnc1C)O
• InChI: InChI=1S/C5H7BN2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3,9-10H,1H3
• InChIKey: JEZGDIQZAMOHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 4-methylpyrimidin-5-ylboronic acid
• Synonyms: 4-METHYLPYRIMIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 1337912-87-4

CALCULATED PROPERTIES

• Acid pKa: 8.11558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32388234
• LogD (pH = 7.4): -0.398902
• Log P: -0.3228
• Molar Refractivity: 31.8593 cm^3
• Polarizability: 13.541357 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%