4-methyl-7-nitro-1H-indazole

• ChemBase ID: 43539
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1cc(c2c(c1C)cn[nH]2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[nH]nc2)C
• InChI: InChI=1S/C8H7N3O2/c1-5-2-3-7(11(12)13)8-6(5)4-9-10-8/h2-4H,1H3,(H,9,10)
• InChIKey: IALDSOZYXPLUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-nitro-1H-indazole
• IUPAC Traditional name: 4-methyl-7-nitro-1H-indazole
• Synonyms: 4-Methyl-7-nitro-1H-indazole

Database IDs

• CAS Number: 104103-06-2
• MDL Number: MFCD08689688
• PubChem SID: 162048302
• PubChem CID: 22166018

CALCULATED PROPERTIES

• Acid pKa: 12.704848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7497091
• LogD (pH = 7.4): 1.7497112
• Log P: 1.7497133
• Molar Refractivity: 48.439 cm^3
• Polarizability: 18.27546 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

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

Product Information

• Purity: >95%