1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 63287
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: c1(cccc2n(ncc12)C)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: Cn1ncc2c1cccc2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5/h6-9H,1-5H3
• InChIKey: OZHFBNULPUBRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• Synonyms: 1-Methylindazole-4-boronic acid pinacol ester; 1-Methyl-1H-indazole-4-boronic acid pinacol ester

Database IDs

• CAS Number: 885698-94-2
• MDL Number: MFCD10700158
• PubChem SID: 162029026
• PubChem CID: 45480187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2688968
• LogD (pH = 7.4): 3.2689
• Log P: 3.2689
• Molar Refractivity: 80.9442 cm^3
• Polarizability: 30.098074 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89 °C

Safety Information

• Storage Warning: 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: >95%; 97%
• Empirical Formula (Hill Notation): C14H19BN2O2

DETAILS

Sigma Aldrich - 725323

Packaging
1 g in glass bottle
250 mg in glass bottle