(1H-1,3-benzodiazol-5-yl)boronic acid

• ChemBase ID: 289833
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: OB(c1ccc2[nH]cnc2c1)O
• Canonical SMILES: OB(c1ccc2c(c1)nc[nH]2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4,11-12H,(H,9,10)
• InChIKey: PJLWYAFHMUXYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-5-yl)boronic acid
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-ylboronic acid
• Synonyms: (1H-Benzo[d]imidazol-5-yl)boronic acid

Database IDs

• CAS Number: 1228183-22-9
• MDL Number: MFCD10697876
• PubChem SID: 180675364
• PubChem CID: 17981796

CALCULATED PROPERTIES

• Acid pKa: 8.599931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7824415
• LogD (pH = 7.4): 0.81217295
• Log P: 0.8394
• Molar Refractivity: 39.514 cm^3
• Polarizability: 17.853922 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%