5-bromo-2-methyl-2H-indazole

• ChemBase ID: 64336
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12c(nn(c1)C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)cn(n2)C
• InChI: InChI=1S/C8H7BrN2/c1-11-5-6-4-7(9)2-3-8(6)10-11/h2-5H,1H3
• InChIKey: QFZOHVHNTZTZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2H-indazole
• IUPAC Traditional name: 5-bromo-2-methylindazole
• Synonyms: 5-Bromo-2-methyl-2H-indazole

Database IDs

• CAS Number: 465529-56-0
• MDL Number: MFCD09870047
• PubChem SID: 162030075
• PubChem CID: 11514007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5451682
• LogD (pH = 7.4): 2.5451853
• Log P: 2.5451856
• Molar Refractivity: 58.6624 cm^3
• Polarizability: 19.11862 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%