5-bromo-3-methyl-1H-indazole

• ChemBase ID: 66980
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: [nH]1nc(c2cc(ccc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: XDJNHYAQZWCIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1H-indazole
• IUPAC Traditional name: 5-bromo-3-methyl-1H-indazole
• Synonyms: 5-Bromo-3-methyl-1H-indazole

Database IDs

• CAS Number: 552331-16-5
• MDL Number: MFCD05664003
• PubChem SID: 162032716
• PubChem CID: 22558740

CALCULATED PROPERTIES

• Acid pKa: 14.24746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.196254
• LogD (pH = 7.4): 2.1964283
• Log P: 2.1964304
• Molar Refractivity: 48.2874 cm^3
• Polarizability: 19.111546 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%