3-methyl-5-nitro-1H-indazol-7-amine

• ChemBase ID: 806514
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(n[nH]c2c(cc(cc12)[N+](=O)[O-])N)C
• Canonical SMILES: [O-][N+](=O)c1cc(N)c2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C8H8N4O2/c1-4-6-2-5(12(13)14)3-7(9)8(6)11-10-4/h2-3H,9H2,1H3,(H,10,11)
• InChIKey: LQFKGBKRZQEICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-1H-indazol-7-amine
• IUPAC Traditional name: 3-methyl-5-nitro-1H-indazol-7-amine
• Synonyms: 3-METHYL-5-NITRO-1H-INDAZOL-7-AMINE

Database IDs

• CAS Number: 647853-25-6

CALCULATED PROPERTIES

• Acid pKa: 13.465139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5375265
• LogD (pH = 7.4): 0.5387205
• Log P: 0.5387361
• Molar Refractivity: 51.6855 cm^3
• Polarizability: 19.414663 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%