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

• ChemBase ID: 39791
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1[nH]c2c(c1)cc(c(c2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2cn[nH]c2cc1C
• InChI: InChI=1S/C8H7N3O2/c1-5-2-7-6(4-9-10-7)3-8(5)11(12)13/h2-4H,1H3,(H,9,10)
• InChIKey: JNIDNZRLKGLAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 6-methyl-5-nitro-1H-indazole
• Synonyms: 6-Methyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 81115-43-7
• MDL Number: MFCD03305368
• PubChem SID: 161003098
• PubChem CID: 1480034

CALCULATED PROPERTIES

• Acid pKa: 12.993149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7497057
• LogD (pH = 7.4): 1.7497121
• Log P: 1.7497133
• Molar Refractivity: 48.439 cm^3
• Polarizability: 18.267183 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230 °C; 227-230°C

Safety Information

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

Product Information

• Purity: >95%