2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethan-1-ol; sulfuric acid

• ChemBase ID: 288892
• Molecular Formular: C10H18N2O6S
• Molecular Mass: 294.32472
• Monoisotopic Mass: 294.08855731
• SMILES: Nc1ccc(N(CCO)CCO)cc1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCN(c1ccc(cc1)N)CCO
• InChI: InChI=1S/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)
• InChIKey: KMCFMEHSEWDYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethanol; sulfuric acid
• Synonyms: 2,2'-((4-Aminophenyl)azanediyl)diethanol sulfate

Database IDs

• CAS Number: 54381-16-7
• MDL Number: MFCD00013177
• PubChem SID: 180674423
• PubChem CID: 93296

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.62719893
• LogD (pH = 7.4): -0.13962054
• Log P: -0.12784031
• Molar Refractivity: 57.7716 cm^3
• Polarizability: 21.215553 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%