[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]boronic acid

• ChemBase ID: 115906
• Molecular Formular: C7H7BN4O2
• Molecular Mass: 189.96708
• Monoisotopic Mass: 190.06620588
• SMILES: n1(nnnc1)c1cc(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1)n1cnnn1)O
• InChI: InChI=1S/C7H7BN4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5,13-14H
• InChIKey: BWLZCUPNMRZUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)phenylboronic acid
• Synonyms: [3-(1H-tetrazol-1-yl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD21091748
• PubChem SID: 162100944
• PubChem CID: 66523633

CALCULATED PROPERTIES

• Acid pKa: 8.707508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52003217
• LogD (pH = 7.4): 0.49952826
• Log P: 0.5203
• Molar Refractivity: 47.5384 cm^3
• Polarizability: 18.885834 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.635

Product Information

• Purity: 95%