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

• ChemBase ID: 51051
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c12c(n[nH]c1cc(c([N+](=O)[O-])c2)C)Br
• Canonical SMILES: [O-][N+](=O)c1cc2c(Br)n[nH]c2cc1C
• InChI: InChI=1S/C8H6BrN3O2/c1-4-2-6-5(8(9)11-10-6)3-7(4)12(13)14/h2-3H,1H3,(H,10,11)
• InChIKey: GIOGUISZUYCHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 3-bromo-6-methyl-5-nitro-1H-indazole
• Synonyms: 3-Bromo-6-methyl-5-nitro-1H-indazole; 3-Bromo-6-methyl-5-nitro-1H-indazole 95+%

Database IDs

• CAS Number: 1000343-58-7
• MDL Number: MFCD09026989
• PubChem SID: 162055814
• PubChem CID: 24729258

CALCULATED PROPERTIES

• Acid pKa: 12.369876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7239876
• LogD (pH = 7.4): 2.7239833
• Log P: 2.7239878
• Molar Refractivity: 56.904 cm^3
• Polarizability: 21.22136 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%