4-bromo-1-methyl-1H-indazole

• ChemBase ID: 64327
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12cnn(c1cccc2Br)C
• Canonical SMILES: Brc1cccc2c1cnn2C
• InChI: InChI=1S/C8H7BrN2/c1-11-8-4-2-3-7(9)6(8)5-10-11/h2-5H,1H3
• InChIKey: AQUSISHVASVOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-indazole
• IUPAC Traditional name: 4-bromo-1-methylindazole
• Synonyms: 4-Bromo-1-methyl-1H-indazole

Database IDs

• CAS Number: 365427-30-1
• MDL Number: MFCD09870042
• PubChem SID: 162030066
• PubChem CID: 22558986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1887267
• LogD (pH = 7.4): 2.1887362
• Log P: 2.1887364
• Molar Refractivity: 58.9119 cm^3
• Polarizability: 19.115412 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%