(2-oxo-1,2-dihydropyrimidin-5-yl)boronic acid

• ChemBase ID: 813075
• Molecular Formular: C4H5BN2O3
• Molecular Mass: 139.9051
• Monoisotopic Mass: 140.03932243
• SMILES: B(O)(O)c1cnc(=O)[nH]c1
• Canonical SMILES: OB(c1cnc(=O)[nH]c1)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-oxo-1,2-dihydropyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-oxo-1H-pyrimidin-5-ylboronic acid
• Synonyms: (1,2-DIHYDRO-2-OXO-5-PYRIMIDINYL)-BORONIC ACID

Database IDs

• CAS Number: 373384-19-1

CALCULATED PROPERTIES

• Acid pKa: 9.31487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2066652
• LogD (pH = 7.4): -0.2117477
• Log P: -0.2066
• Molar Refractivity: 29.6108 cm^3
• Polarizability: 12.39937 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%