2-(2,4-diaminophenoxy)ethan-1-ol; sulfuric acid

• ChemBase ID: 286925
• Molecular Formular: C8H14N2O6S
• Molecular Mass: 266.27156
• Monoisotopic Mass: 266.05725718
• SMILES: Nc1ccc(OCCO)c(N)c1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCOc1ccc(cc1N)N
• InChI: InChI=1S/C8H12N2O2.H2O4S/c9-6-1-2-8(7(10)5-6)12-4-3-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4)
• InChIKey: UUHBEKCQQLDQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diaminophenoxy)ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-(2,4-diaminophenoxy)ethanol; sulfuric acid
• Synonyms: 2-(2,4-Diaminophenoxy)ethanol sulfate

Database IDs

• CAS Number: 70643-20-8
• MDL Number: MFCD00035495
• PubChem SID: 180672456
• PubChem CID: 21895813

CALCULATED PROPERTIES

• Acid pKa: 15.102062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.90045583
• LogD (pH = 7.4): -0.5396447
• Log P: -0.5323794
• Molar Refractivity: 48.2143 cm^3
• Polarizability: 17.599749 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%