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

• ChemBase ID: 236310
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: [N+](=O)(c1c(NCC(=O)OC)nccc1)[O-]
• Canonical SMILES: COC(=O)CNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c1-15-7(12)5-10-8-6(11(13)14)3-2-4-9-8/h2-4H,5H2,1H3,(H,9,10)
• InChIKey: HQRFIOILJHNISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11117860
• PubChem SID: 164292220
• PubChem CID: 29038032

CALCULATED PROPERTIES

• Acid pKa: 16.219456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0366696
• LogD (pH = 7.4): 1.0366706
• Log P: 1.0366706
• Molar Refractivity: 52.5868 cm^3
• Polarizability: 18.88601 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%