2-(4-amino-3-nitrophenoxy)ethan-1-ol

• ChemBase ID: 83504
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: [N+](=O)(c1c(ccc(c1)OCCO)N)[O-]
• Canonical SMILES: OCCOc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2
• InChIKey: UTHUZYBSSBFPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-nitrophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-amino-3-nitrophenoxy)ethanol
• Synonyms: 2-(4-amino-3-nitrophenoxy)ethan-1-ol

Database IDs

• CAS Number: 50982-74-6
• MDL Number: MFCD00100987
• PubChem SID: 162070622
• PubChem CID: 148519

CALCULATED PROPERTIES

• Acid pKa: 15.102171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8865265
• LogD (pH = 7.4): 0.8865307
• Log P: 0.88653076
• Molar Refractivity: 50.8386 cm^3
• Polarizability: 18.420015 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%