2-nitrobenzene-1,4-diamine; sulfuric acid

• ChemBase ID: 289467
• Molecular Formular: C6H9N3O6S
• Molecular Mass: 251.21716
• Monoisotopic Mass: 251.02120602
• SMILES: Nc1ccc(N)cc1[N+](=O)[O-].O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H7N3O2.H2O4S/c7-4-1-2-5(8)6(3-4)9(10)11;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4)
• InChIKey: XRALJHVEDJNLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: 1,4-benzenediamine, 2-nitro-; sulfuric acid
• Synonyms: 2-Nitrobenzene-1,4-diamine sulfate

Database IDs

• CAS Number: 68239-83-8
• MDL Number: MFCD09750401
• PubChem SID: 180674998
• PubChem CID: 5361845

CALCULATED PROPERTIES

• Acid pKa: 17.921879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90080225
• LogD (pH = 7.4): 0.90532017
• Log P: 0.9053781
• Molar Refractivity: 41.7793 cm^3
• Polarizability: 14.527948 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%