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

• ChemBase ID: 286923
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: O=[N+](c1cc(N)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2
• InChIKey: GZGZVOLBULPDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-2-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: HC red no. 3
• Synonyms: 2-((4-Amino-2-nitrophenyl)amino)ethanol

Database IDs

• CAS Number: 2871-01-4
• MDL Number: MFCD00071801
• PubChem SID: 180672454
• PubChem CID: 3465817

CALCULATED PROPERTIES

• Acid pKa: 14.216502
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5127025
• LogD (pH = 7.4): 0.51692605
• Log P: 0.5169802
• Molar Refractivity: 53.565 cm^3
• Polarizability: 18.851847 Å^3
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%