2-(2,5-diaminophenyl)ethan-1-ol; sulfuric acid

• ChemBase ID: 291691
• Molecular Formular: C8H14N2O5S
• Molecular Mass: 250.27216
• Monoisotopic Mass: 250.06234256
• SMILES: Nc1ccc(N)c(CCO)c1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCc1cc(N)ccc1N
• InChI: InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4)
• InChIKey: VBSLNFWECRRALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-diaminophenyl)ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-(2,5-diaminophenyl)ethanol; sulfuric acid
• Synonyms: 2-(2,5-Diaminophenyl)ethanol sulfate

Database IDs

• CAS Number: 93841-25-9
• MDL Number: MFCD08458357
• PubChem SID: 180677222
• PubChem CID: 44558315

CALCULATED PROPERTIES

• Acid pKa: 15.903553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.97221875
• LogD (pH = 7.4): -0.19287027
• Log P: -0.16329466
• Molar Refractivity: 47.0297 cm^3
• Polarizability: 16.829422 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%