(1H-indazol-4-yl)boronic acid

• ChemBase ID: 64809
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: c1ccc2[nH]ncc2c1B(O)O
• Canonical SMILES: OB(c1cccc2c1cn[nH]2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-2-1-3-7-5(6)4-9-10-7/h1-4,11-12H,(H,9,10)
• InChIKey: BGZZJZIZRARGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-4-yl)boronic acid
• IUPAC Traditional name: 1H-indazol-4-ylboronic acid
• Synonyms: 4-Borono-1H-indazole; 1H-Indazole-4-boronic acid; (1H-Indazol-4-yl)boronic acid

Database IDs

• CAS Number: 1023595-17-6
• MDL Number: MFCD09878901
• PubChem SID: 162030548
• PubChem CID: 44118310

CALCULATED PROPERTIES

• Acid pKa: 8.474881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0613383
• LogD (pH = 7.4): 1.0269006
• Log P: 1.0618
• Molar Refractivity: 40.6186 cm^3
• Polarizability: 17.852373 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%