2-[(3-amino-4-methoxyphenyl)amino]ethan-1-ol; sulfuric acid

• ChemBase ID: 68454
• Molecular Formular: C9H16N2O6S
• Molecular Mass: 280.29814
• Monoisotopic Mass: 280.07290724
• SMILES: Nc1c(ccc(c1)NCCO)OC.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCNc1ccc(c(c1)N)OC
• InChI: InChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4)
• InChIKey: GWHLYFOWAINYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-4-methoxyphenyl)amino]ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-[(3-amino-4-methoxyphenyl)amino]ethanol; sulfuric acid
• Synonyms: 5-(2-Hydroxyethylamino)-2-methoxylaniline sulfate

Database IDs

• CAS Number: 83763-48-8
• MDL Number: MFCD00467095
• PubChem SID: 162034185
• PubChem CID: 14453744

CALCULATED PROPERTIES

• Acid pKa: 15.588411
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55643576
• LogD (pH = 7.4): -0.23669563
• Log P: -0.2306753
• Molar Refractivity: 53.7077 cm^3
• Polarizability: 19.435335 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%