ethyl 2-[methyl(3-nitropyridin-4-yl)amino]acetate

• ChemBase ID: 236313
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: [N+](=O)(c1c(N(CC(=O)OCC)C)ccnc1)[O-]
• Canonical SMILES: CCOC(=O)CN(c1ccncc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H13N3O4/c1-3-17-10(14)7-12(2)8-4-5-11-6-9(8)13(15)16/h4-6H,3,7H2,1-2H3
• InChIKey: PCVJGLXCSCOWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl(3-nitropyridin-4-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[methyl(3-nitropyridin-4-yl)amino]acetate
• Synonyms: ethyl 2-[methyl(3-nitropyridin-4-yl)amino]acetate

Database IDs

• MDL Number: MFCD15508987
• PubChem SID: 164292223
• PubChem CID: 62007150

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7841109
• LogD (pH = 7.4): 0.78428453
• Log P: 0.78428674
• Molar Refractivity: 61.2567 cm^3
• Polarizability: 22.514688 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%