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

• ChemBase ID: 143722
• Molecular Formular: C8H10BClN2O2
• Molecular Mass: 212.4412
• Monoisotopic Mass: 212.05238565
• SMILES: B(c1cccc2c1cnn2C)(O)O.Cl
• Canonical SMILES: OB(c1cccc2c1cnn2C)O.Cl
• InChI: InChI=1S/C8H9BN2O2.ClH/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11;/h2-5,12-13H,1H3;1H
• InChIKey: KHFSEMAIXIWYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indazol-4-yl)boronic acid hydrochloride
• IUPAC Traditional name: 1-methylindazol-4-ylboronic acid hydrochloride
• Synonyms: 1-Methyl-1H-indazole-4-boronic acid hydrochloride; (1-Methyl-1H-indazol-4-yl)boronic acid hydrochloride

Database IDs

• CAS Number: 1257527-53-9
• MDL Number: MFCD13176537
• PubChem SID: 162237939
• PubChem CID: 46738036

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.481827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0078466
• LogD (pH = 7.4): 0.9739182
• Log P: 1.0083
• Molar Refractivity: 55.8346 cm^3
• Polarizability: 19.614834 Å^3
• Polar Surface Area: 58.28 Å^2

PROPERTIES

Physical Property

• Melting Point: 118-123 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H10BClN2O2

DETAILS

Sigma Aldrich - 723606

Packaging
1 g in glass bottle
250 mg in glass bottle