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

• ChemBase ID: 32574
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: n1(ncc2ccc(cc12)B(O)O)C
• Canonical SMILES: OB(c1ccc2c(c1)n(C)nc2)O
• InChI: InChI=1S/C8H9BN2O2/c1-11-8-4-7(9(12)13)3-2-6(8)5-10-11/h2-5,12-13H,1H3
• InChIKey: OMVQAWCHQBKZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indazol-6-yl)boronic acid
• IUPAC Traditional name: 1-methylindazol-6-ylboronic acid
• Synonyms: 6-Borono-1-methyl-1H-indazole; 1-Methyl-1H-indazole-6-boronic acid; 1-Methylindazole-6-boronic acid; (1-Methyl-1H-indazol-6-yl)boronic acid; 1-Methyl-1H-indazole-6-boronic acid; 1-甲基吲唑-6-硼酸

Database IDs

• CAS Number: 1150114-80-9
• MDL Number: MFCD09870053
• PubChem SID: 160995881
• PubChem CID: 44118215

CALCULATED PROPERTIES

• Acid pKa: 8.669418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0080003
• LogD (pH = 7.4): 0.9856722
• Log P: 1.0083
• Molar Refractivity: 55.8346 cm^3
• Polarizability: 19.612732 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-283°C; 277-283 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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): C8H9BN2O2

DETAILS

Sigma Aldrich - 720798

Packaging
250 mg in glass bottle