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

• ChemBase ID: 290184
• Molecular Formular: C8H14N2O5S
• Molecular Mass: 250.27216
• Monoisotopic Mass: 250.06234256
• SMILES: Nc1ccc(OCC)cc1N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.CCOc1ccc(c(c1)N)N
• InChI: InChI=1S/C8H12N2O.H2O4S/c1-2-11-6-3-4-7(9)8(10)5-6;1-5(2,3)4/h3-5H,2,9-10H2,1H3;(H2,1,2,3,4)
• InChIKey: AOWLQOMCVRWFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzene-1,2-diamine; sulfuric acid
• IUPAC Traditional name: 1,2-benzenediamine, 4-ethoxy-; sulfuric acid
• Synonyms: 4-Ethoxybenzene-1,2-diamine sulfate

Database IDs

• CAS Number: 85137-09-3
• PubChem SID: 180675715
• PubChem CID: 17385566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40680277
• LogD (pH = 7.4): 0.51299167
• Log P: 0.5145306
• Molar Refractivity: 46.6706 cm^3
• Polarizability: 16.965544 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%