(2-hydroxypyrimidin-5-yl)boronic acid

• ChemBase ID: 71354
• Molecular Formular: C4H5BN2O3
• Molecular Mass: 139.9051
• Monoisotopic Mass: 140.03932243
• SMILES: c1(B(O)O)cnc(nc1)O
• Canonical SMILES: Oc1ncc(cn1)B(O)O
• InChI: InChI=1S/C4H5BN2O3/c8-4-6-1-3(2-7-4)5(9)10/h1-2,9-10H,(H,6,7,8)
• InChIKey: CUMUXKDXPIIDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-hydroxypyrimidin-5-ylboronic acid
• Synonyms: 2-Hydroxypyrimidine-5-boronic acid

Database IDs

• CAS Number: 373384-19-1
• MDL Number: MFCD08275734
• PubChem SID: 162036944
• PubChem CID: 17750423

CALCULATED PROPERTIES

• Acid pKa: 8.2095175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.09834232
• LogD (pH = 7.4): -0.15979692
• Log P: -0.0975
• Molar Refractivity: 29.1947 cm^3
• Polarizability: 12.465078 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%