(pyrimidin-4-yl)boronic acid

• ChemBase ID: 78304
• Molecular Formular: C4H5BN2O2
• Molecular Mass: 123.9057
• Monoisotopic Mass: 124.04440781
• SMILES: n1cnc(cc1)B(O)O
• Canonical SMILES: OB(c1ccncn1)O
• InChI: InChI=1S/C4H5BN2O2/c8-5(9)4-1-2-6-3-7-4/h1-3,8-9H
• InChIKey: YQEFFTJDRKXKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-4-yl)boronic acid
• IUPAC Traditional name: pyrimidin-4-ylboronic acid
• Synonyms: 4-Boronopyrimidine; Pyrimidine-4-boronic acid

Database IDs

• CAS Number: 852362-24-4
• MDL Number: MFCD08234611
• PubChem SID: 162043076
• PubChem CID: 46317981

CALCULATED PROPERTIES

• Acid pKa: 7.826404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20316729
• LogD (pH = 7.4): 0.06755112
• Log P: 0.2052
• Molar Refractivity: 27.5813 cm^3
• Polarizability: 11.791316 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Very Hygroscopic/Air Sensitive/Store under Argon/Store at -20°C