5-(bromomethyl)-1H-indazole hydrobromide

• ChemBase ID: 87393
• Molecular Formular: C8H8Br2N2
• Molecular Mass: 291.97052
• Monoisotopic Mass: 289.90542227
• SMILES: n1cc2cc(ccc2[nH]1)CBr.Br
• Canonical SMILES: BrCc1ccc2c(c1)cn[nH]2.Br
• InChI: InChI=1S/C8H7BrN2.BrH/c9-4-6-1-2-8-7(3-6)5-10-11-8;/h1-3,5H,4H2,(H,10,11);1H
• InChIKey: URVGDURSCZOFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1H-indazole hydrobromide
• IUPAC Traditional name: 5-(bromomethyl)-1H-indazole hydrobromide
• Synonyms: 5-(Bromomethyl)-1H-indazole hydrobromide

Database IDs

• CAS Number: 192369-93-0
• PubChem SID: 162104470
• PubChem CID: 22661441

CALCULATED PROPERTIES

• Acid pKa: 13.557942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0690253
• LogD (pH = 7.4): 2.0690446
• Log P: 2.069045
• Molar Refractivity: 48.9235 cm^3
• Polarizability: 19.090855 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%