2-[ethyl(4-nitrosophenyl)amino]ethan-1-ol

• ChemBase ID: 797550
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(CN(c1ccc(cc1)N=O)CC)O
• Canonical SMILES: OCCN(c1ccc(cc1)N=O)CC
• InChI: InChI=1S/C10H14N2O2/c1-2-12(7-8-13)10-5-3-9(11-14)4-6-10/h3-6,13H,2,7-8H2,1H3
• InChIKey: WTHFJLCKIHUWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(4-nitrosophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl(4-nitrosophenyl)amino]ethanol
• Synonyms: 2-(N-ethyl-p-nitrosoanilino)ethanol

Database IDs

• CAS Number: 135-72-8

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8253992
• LogD (pH = 7.4): 1.8256998
• Log P: 1.8257037
• Molar Refractivity: 57.1009 cm^3
• Polarizability: 20.464916 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%