6-(bromomethyl)-1H-indazole hydrobromide

• ChemBase ID: 70436
• Molecular Formular: C8H8Br2N2
• Molecular Mass: 291.97052
• Monoisotopic Mass: 289.90542227
• SMILES: [nH]1ncc2ccc(cc12)CBr.Br
• Canonical SMILES: BrCc1ccc2c(c1)[nH]nc2.Br
• InChI: InChI=1S/C8H7BrN2.BrH/c9-4-6-1-2-7-5-10-11-8(7)3-6;/h1-3,5H,4H2,(H,10,11);1H
• InChIKey: DTGUIYRXOJYJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-1H-indazole hydrobromide
• IUPAC Traditional name: 6-(bromomethyl)-1H-indazole hydrobromide
• Synonyms: 6-(Bromomethyl)-1H-indazole hydrobromide

Database IDs

• CAS Number: 368426-63-5; 152626-91-0
• MDL Number: MFCD14586465; MFCD09475773
• PubChem SID: 162036154
• PubChem CID: 51341976

CALCULATED PROPERTIES

• Acid pKa: 12.031427
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0690248
• LogD (pH = 7.4): 2.0690348
• Log P: 2.069045
• Molar Refractivity: 48.9235 cm^3
• Polarizability: 19.090893 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%