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

• ChemBase ID: 78188
• Molecular Formular: C7H8BClN2O2
• Molecular Mass: 198.41462
• Monoisotopic Mass: 198.03673559
• SMILES: [nH]1c2cccc(c2cn1)B(O)O.Cl
• Canonical SMILES: OB(c1cccc2c1cn[nH]2)O.Cl
• InChI: InChI=1S/C7H7BN2O2.ClH/c11-8(12)6-2-1-3-7-5(6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
• InChIKey: PAILGUQNESDYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1023595-17-6
• MDL Number: MFCD11054042
• PubChem SID: 162104441
• PubChem CID: 46738007

CALCULATED PROPERTIES

• Acid pKa: 8.474881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0613383
• LogD (pH = 7.4): 1.0269021
• 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: 173-177 °C

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H8BClN2O2

DETAILS

Sigma Aldrich - 709379

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of trisubstituted pyrimidines as phosphatidylinositol 3-kinase inhibitors1
• Preparation of bisphosphonate inhibitors of human farnesyl pyrophosphate synthase2