6-nitro-1H-indazol-3-amine

• ChemBase ID: 294748
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: Nc1n[nH]c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nc2N
• InChI: InChI=1S/C7H6N4O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H3,8,9,10)
• InChIKey: GUQMGUUEHIUELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indazol-3-amine
• IUPAC Traditional name: 6-nitro-1H-indazol-3-amine
• Synonyms: 6-Nitro-1H-indazol-3-amine

Database IDs

• CAS Number: 1027259-01-3
• MDL Number: MFCD11707246
• PubChem SID: 180680279
• PubChem CID: 53404507

CALCULATED PROPERTIES

• Acid pKa: 12.900825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0014156
• LogD (pH = 7.4): 1.001817
• Log P: 1.0018234
• Molar Refractivity: 47.4075 cm^3
• Polarizability: 17.656233 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%