(2-methyl-2H-indazol-6-yl)boronic acid

• ChemBase ID: 78194
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: B(c1cc2nn(cc2cc1)C)(O)O
• Canonical SMILES: Cn1cc2c(n1)cc(cc2)B(O)O
• InChI: InChI=1S/C8H9BN2O2/c1-11-5-6-2-3-7(9(12)13)4-8(6)10-11/h2-5,12-13H,1H3
• InChIKey: JADBVQWCMHPPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2H-indazol-6-yl)boronic acid
• IUPAC Traditional name: 2-methylindazol-6-ylboronic acid
• Synonyms: 2-Methyl-2H-indazol-6-ylboronic acid; 2-Methyl-2H-indazole-6-boronic acid; 6-Borono-2-methyl-2H-indazole; 2-Methyl-2H-indazole-6-boronic acid

Database IDs

• CAS Number: 1001907-57-8
• MDL Number: MFCD09870057
• PubChem SID: 162043005
• PubChem CID: 44630579

CALCULATED PROPERTIES

• Acid pKa: 8.607149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3146595
• LogD (pH = 7.4): 1.2889863
• Log P: 1.315
• Molar Refractivity: 55.5851 cm^3
• Polarizability: 19.61877 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-24/25-26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H9BN2O2

DETAILS

Sigma Aldrich - 720836

Packaging
250 mg in glass bottle