5-nitro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 52849
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1c(cc2c(c1)[nH]c(n2)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C7H6N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H3,8,9,10)
• InChIKey: HSEDDANFWUMVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,3-benzodiazol-2-amine; 6-nitro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-nitro-1H-1,3-benzodiazol-2-amine; 5-nitro-3H-1,3-benzodiazol-2-amine
• Synonyms: 5-Nitro-1H-benzo[d]imidazol-2-amine; 2-AMINO-6-NITROBENZIMIDAZOLE; 6-Nitro-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 6232-92-4
• MDL Number: MFCD06659794
• PubChem SID: 162057612
• PubChem CID: 5220052

CALCULATED PROPERTIES

• Acid pKa: 9.693708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23400477
• LogD (pH = 7.4): 0.8028284
• Log P: 1.0548122
• Molar Refractivity: 45.4627 cm^3
• Polarizability: 17.663002 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%