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

• ChemBase ID: 64330
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: n1n(c2c(c1)cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3
• InChIKey: RMCHMXPTUMFFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 465529-57-1
• MDL Number: MFCD09878568
• PubChem SID: 162030069
• PubChem CID: 22558725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1887226
• LogD (pH = 7.4): 2.1887362
• Log P: 2.1887364
• Molar Refractivity: 58.9119 cm^3
• Polarizability: 19.111366 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%