(2-methylpyrimidin-5-yl)boronic acid

• ChemBase ID: 180371
• Molecular Formular: C5H7BN2O2
• Molecular Mass: 137.93228
• Monoisotopic Mass: 138.06005787
• SMILES: c1(ncc(cn1)B(O)O)C
• Canonical SMILES: OB(c1cnc(nc1)C)O
• InChI: InChI=1S/C5H7BN2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3,9-10H,1H3
• InChIKey: BTJLWJOEZRVRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-methylpyrimidin-5-ylboronic acid
• Synonyms: 2-Methylpyrimidine-5-boronic acid; (2-METHYLPYRIMIDIN-5-YL)BORONIC ACID

Database IDs

• CAS Number: 1034924-06-5
• PubChem SID: 164236281
• PubChem CID: 45787274

CALCULATED PROPERTIES

• Acid pKa: 8.17726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42885175
• LogD (pH = 7.4): 0.36304757
• Log P: 0.4298
• Molar Refractivity: 31.8922 cm^3
• Polarizability: 13.542373 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%