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

• ChemBase ID: 64852
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(ccc2[nH]ncc2c1C)Br
• Canonical SMILES: Brc1ccc2c(c1C)cn[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-6-4-10-11-8(6)3-2-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: QLQQQEUHPBMUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-1H-indazole
• IUPAC Traditional name: 5-bromo-4-methyl-1H-indazole
• Synonyms: 5-Bromo-4-methyl-1H-indazole

Database IDs

• CAS Number: 1082041-34-6
• MDL Number: MFCD11007842
• PubChem SID: 162030591
• PubChem CID: 44119232

CALCULATED PROPERTIES

• Acid pKa: 13.776192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5784423
• LogD (pH = 7.4): 2.578481
• Log P: 2.5784817
• Molar Refractivity: 48.7371 cm^3
• Polarizability: 19.113783 Å^3
• Polar Surface Area: 28.68 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%