4-bromo-2-methyl-2H-indazole

• ChemBase ID: 64335
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12c(nn(c1)C)cccc2Br
• Canonical SMILES: Cn1nc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C8H7BrN2/c1-11-5-6-7(9)3-2-4-8(6)10-11/h2-5H,1H3
• InChIKey: OFOZLGCQBJDWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-2H-indazole
• IUPAC Traditional name: 4-bromo-2-methylindazole
• Synonyms: 4-Bromo-2-methyl-2H-indazole

Database IDs

• CAS Number: 590417-93-9
• MDL Number: MFCD09870046
• PubChem SID: 162030074
• PubChem CID: 22559031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5451717
• LogD (pH = 7.4): 2.5451853
• Log P: 2.5451856
• Molar Refractivity: 58.6624 cm^3
• Polarizability: 19.122625 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%