2-{[2-(2-hydroxyethoxy)-4-nitrophenyl]amino}ethan-1-ol

• ChemBase ID: 70557
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: C(CNc1c(cc(cc1)[N+](=O)[O-])OCCO)O
• Canonical SMILES: OCCNc1ccc(cc1OCCO)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
• InChIKey: PNENOUKIPPERMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-hydroxyethoxy)-4-nitrophenyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(2-hydroxyethoxy)-4-nitrophenyl]amino}ethanol
• Synonyms: 2-((2-(2-Hydroxyethoxy)-4-nitrophenyl)amino)ethanol

Database IDs

• CAS Number: 59820-43-8
• MDL Number: MFCD03265655
• PubChem SID: 162036272
• PubChem CID: 62158

CALCULATED PROPERTIES

• Acid pKa: 13.924731
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.15186897
• LogD (pH = 7.4): -0.1518672
• Log P: -0.15186715
• Molar Refractivity: 61.6201 cm^3
• Polarizability: 22.742973 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%