(1H-indazol-7-yl)boronic acid

• ChemBase ID: 88721
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: n1cc2cccc(c2[nH]1)B(O)O
• Canonical SMILES: OB(c1cccc2c1[nH]nc2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-3-1-2-5-4-9-10-7(5)6/h1-4,11-12H,(H,9,10)
• InChIKey: QAHHYPPRKWNXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-7-yl)boronic acid
• IUPAC Traditional name: 1H-indazol-7-ylboronic acid
• Synonyms: 7-Borono-1H-indazole; 1H-Indazole-7-boronic acid

Database IDs

• CAS Number: 915411-01-7
• PubChem SID: 162075640
• PubChem CID: 46839983

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0613383
• LogD (pH = 7.4): 1.0268337
• Log P: 1.0618
• Molar Refractivity: 40.6186 cm^3
• Polarizability: 17.850342 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.474116
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%