4-ethoxybenzene-1,3-diamine sulfate

• ChemBase ID: 796498
• Molecular Formular: C8H12N2O5S--
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: S(=O)(=O)([O-])[O-].c1(cc(c(cc1)OCC)N)N
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCOc1ccc(cc1N)N
• InChI: InChI=1S/C8H12N2O.H2O4S/c1-2-11-8-4-3-6(9)5-7(8)10;1-5(2,3)4/h3-5H,2,9-10H2,1H3;(H2,1,2,3,4)/p-2
• InChIKey: WRYXZLYZWDZVKS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzene-1,3-diamine sulfate
• IUPAC Traditional name: 4-ethoxybenzene-1,3-diamine sulfate
• Synonyms: 4-Ethoxybenzene-1,3-diaMine sulfate

Database IDs

• CAS Number: 68015-98-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09418258
• LogD (pH = 7.4): 0.50564414
• Log P: 0.5145306
• Molar Refractivity: 46.6706 cm^3
• Polarizability: 16.966349 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%