[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid

• ChemBase ID: 811198
• Molecular Formular: C7H7BN4O2
• Molecular Mass: 189.96708
• Monoisotopic Mass: 190.06620588
• SMILES: B(O)(O)c1cc(ccc1)c1n[nH]nn1
• Canonical SMILES: OB(c1cccc(c1)c1n[nH]nn1)O
• InChI: InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
• InChIKey: XMJKBDSKRITXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2H-1,2,3,4-tetrazol-5-yl)phenylboronic acid
• Synonyms: 3-(2H-TETRAZOL-5-YL)-PHENYL-BORONIC ACID

Database IDs

• CAS Number: 775351-30-9

CALCULATED PROPERTIES

• Acid pKa: 7.4215884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9750448
• LogD (pH = 7.4): 1.6874096
• Log P: 1.9801
• Molar Refractivity: 57.9657 cm^3
• Polarizability: 18.886137 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%