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

• ChemBase ID: 64853
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(c(cc2[nH]ncc2c1)Br)C
• Canonical SMILES: Brc1cc2[nH]ncc2cc1C
• InChI: InChI=1S/C8H7BrN2/c1-5-2-6-4-10-11-8(6)3-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: YLLZDOJZLKUKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methyl-1H-indazole
• IUPAC Traditional name: 6-bromo-5-methyl-1H-indazole
• Synonyms: 6-Bromo-5-methyl-1H-indazole

Database IDs

• CAS Number: 1000343-69-0
• MDL Number: MFCD09026997
• PubChem SID: 162030592
• PubChem CID: 24729264

CALCULATED PROPERTIES

• Acid pKa: 13.5683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5784507
• LogD (pH = 7.4): 2.578481
• Log P: 2.5784817
• Molar Refractivity: 48.7371 cm^3
• Polarizability: 19.114481 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%; 97%