5-(bromomethyl)-1H-indazole

• ChemBase ID: 286856
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: BrCc1ccc2[nH]ncc2c1
• Canonical SMILES: BrCc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H7BrN2/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2,(H,10,11)
• InChIKey: ZTVQCRFGLVAFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 496842-04-7
• PubChem SID: 180672387
• PubChem CID: 10822375

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

Product Information

• Purity: 95+%