ethyl 2-[(5-nitropyridin-2-yl)amino]acetate

• ChemBase ID: 274780
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1cnc(NCC(=O)OCC)cc1)[O-]
• Canonical SMILES: CCOC(=O)CNc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c1-2-16-9(13)6-11-8-4-3-7(5-10-8)12(14)15/h3-5H,2,6H2,1H3,(H,10,11)
• InChIKey: JHRJMJQDEVTQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-nitropyridin-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(5-nitropyridin-2-yl)amino]acetate
• Synonyms: ethyl 2-[(5-nitropyridin-2-yl)amino]acetate

Database IDs

• MDL Number: MFCD12157504
• PubChem SID: 164330690
• PubChem CID: 53211378

CALCULATED PROPERTIES

• Acid pKa: 17.978672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7434782
• LogD (pH = 7.4): 0.74347854
• Log P: 0.74347854
• Molar Refractivity: 57.3354 cm^3
• Polarizability: 20.69832 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%