2-[(4-methoxy-3-nitrophenyl)amino]ethan-1-ol

• ChemBase ID: 88540
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: N(c1cc(c(cc1)OC)[N+](=O)[O-])CCO
• Canonical SMILES: OCCNc1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3
• InChIKey: BGANLZMZHWJPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-methoxy-3-nitrophenyl)amino]ethanol
• Synonyms: 2-(4-Methoxy-3-nitroanilino)ethan-1-ol; N-(2-Hydroxyethyl)-4-methoxy-3-nitroaniline; 2-[(4-Methoxy-3-nitrophenyl)amino]ethan-1-ol

Database IDs

• CAS Number: 125418-72-6
• PubChem SID: 162075480
• PubChem CID: 14453741

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.58841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52519834
• LogD (pH = 7.4): 0.53806823
• Log P: 0.53823483
• Molar Refractivity: 56.332 cm^3
• Polarizability: 20.240778 Å^3
• Polar Surface Area: 87.31 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant