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

• ChemBase ID: 249038
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: [N+](=O)(c1c(NCC(=O)OC)ccnc1)[O-]
• Canonical SMILES: COC(=O)CNc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c1-15-8(12)5-10-6-2-3-9-4-7(6)11(13)14/h2-4H,5H2,1H3,(H,9,10)
• InChIKey: DWPKZJXOWZMHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11184501
• PubChem SID: 164304948
• PubChem CID: 28889814

CALCULATED PROPERTIES

• Acid pKa: 18.62966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44200718
• LogD (pH = 7.4): 0.44221047
• Log P: 0.44221306
• Molar Refractivity: 52.2733 cm^3
• Polarizability: 18.882309 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%