7-bromo-1-methyl-1H-indazole

• ChemBase ID: 64333
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: n1n(c2c(c1)cccc2Br)C
• Canonical SMILES: Brc1cccc2c1n(C)nc2
• InChI: InChI=1S/C8H7BrN2/c1-11-8-6(5-10-11)3-2-4-7(8)9/h2-5H,1H3
• InChIKey: JPFIGGYULRKROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-methyl-1H-indazole
• IUPAC Traditional name: 7-bromo-1-methylindazole
• Synonyms: 7-Bromo-1-methylindazole; 7-Bromo-1-methyl-1H-indazole

Database IDs

• CAS Number: 1000576-59-9
• MDL Number: MFCD09878570
• PubChem SID: 162030072
• PubChem CID: 21094563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1887238
• LogD (pH = 7.4): 2.1887362
• Log P: 2.1887364
• Molar Refractivity: 58.9119 cm^3
• Polarizability: 19.119387 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: 98%