(1H-indazol-6-yl)boronic acid

• ChemBase ID: 64739
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: n1[nH]c2cc(B(O)O)ccc2c1
• Canonical SMILES: OB(c1ccc2c(c1)[nH]nc2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-2-1-5-4-9-10-7(5)3-6/h1-4,11-12H,(H,9,10)
• InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-6-yl)boronic acid
• IUPAC Traditional name: 1H-indazol-6-ylboronic acid
• Synonyms: 6-Borono-1H-indazole; 1H-Indazol-6-yl-6-boronic acid; Indazole-6-boronic acid; 1H-Indazole-6-boronic acid; 吲唑-6-硼酸

Database IDs

• CAS Number: 885068-10-0
• MDL Number: MFCD04972419
• PubChem SID: 162030478
• PubChem CID: 24728617

CALCULATED PROPERTIES

• Acid pKa: 8.651501
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0614854
• LogD (pH = 7.4): 1.0382653
• Log P: 1.0618
• Molar Refractivity: 40.6186 cm^3
• Polarizability: 17.850292 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-117 °C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7BN2O2

DETAILS

Sigma Aldrich - 720828

Packaging
250 mg in glass bottle
Application
Reactant for preparation of:
• Bicyclic hydroxyphenylmethanone derivatives as hydroxysteroid dehydrogenase inhibitors1
• Bisphosphonate inhibitors of human farnesyl pyrophosphate synthase2
• Indazolyl benzoimidazoles as PKC-ζ inhibitors3
• Pyrazolopyrimidinamine derivatives and their tyrosine and phosphinositide kinase inhibitory activity4