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

• ChemBase ID: 28485
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1(ccc2c(c1)c(n[nH]2)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(N)n[nH]c2cc1
• InChI: InChI=1S/C7H6N4O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H3,8,9,10)
• InChIKey: SWZRTDLKPZAFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indazol-3-amine
• IUPAC Traditional name: 5-nitro-1H-indazol-3-amine
• Synonyms: 5-Nitro-1H-indazol-3-amine; 5-Nitro-1H-indazol-3-amine; 3-Amino-5-nitro-1H-indazole; 3-Amino-5-nitroindazole

Database IDs

• CAS Number: 41339-17-7
• MDL Number: MFCD00179824
• PubChem SID: 160991792
• PubChem CID: 3136655

CALCULATED PROPERTIES

• Acid pKa: 14.375174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0014304
• LogD (pH = 7.4): 1.0018184
• Log P: 1.0018234
• Molar Refractivity: 47.4075 cm^3
• Polarizability: 17.652618 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 °C; 254-256°C
• Hydrophobicity(logP): 1.037

Safety Information

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

Product Information

• Purity: > 95%; 95%; 95+%; 97%