(2-chloropyrimidin-5-yl)boronic acid

• ChemBase ID: 63428
• Molecular Formular: C4H4BClN2O2
• Molecular Mass: 158.35076
• Monoisotopic Mass: 158.00543546
• SMILES: c1(cnc(nc1)Cl)B(O)O
• Canonical SMILES: OB(c1cnc(nc1)Cl)O
• InChI: InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
• InChIKey: YTCIHPTZKKWKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-chloropyrimidin-5-ylboronic acid
• Synonyms: 2-Chloropyrimidine-5-boronic acid; 2-Chloro-5-pyrimidineboronic acid

Database IDs

• CAS Number: 1003845-06-4
• MDL Number: MFCD08063113
• PubChem SID: 162029167
• PubChem CID: 21747362

CALCULATED PROPERTIES

• Acid pKa: 8.083457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37587437
• LogD (pH = 7.4): 0.29557243
• Log P: 0.377
• Molar Refractivity: 32.7664 cm^3
• Polarizability: 13.864316 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%