5-bromo-7-nitro-1H-indazole

• ChemBase ID: 40133
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(cc(c2c(c1)cn[nH]2)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc2cn[nH]c2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrN3O2/c8-5-1-4-3-9-10-7(4)6(2-5)11(12)13/h1-3H,(H,9,10)
• InChIKey: UBGVVAXTJXNHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-nitro-1H-indazole
• IUPAC Traditional name: 5-bromo-7-nitro-1H-indazole
• Synonyms: 5-Bromo-7-nitro-1H-indazole

Database IDs

• CAS Number: 316810-82-9
• MDL Number: MFCD03617604
• PubChem SID: 162044896
• PubChem CID: 1481969

CALCULATED PROPERTIES

• Acid pKa: 9.990474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0050294
• LogD (pH = 7.4): 2.003958
• Log P: 2.0050445
• Molar Refractivity: 50.0164 cm^3
• Polarizability: 19.433054 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C; 220°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%