methyl 2-[(5-methyl-3-nitropyridin-2-yl)amino]acetate

• ChemBase ID: 236304
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(ncc(c1)C)NCC(=O)OC)[O-]
• Canonical SMILES: COC(=O)CNc1ncc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11N3O4/c1-6-3-7(12(14)15)9(10-4-6)11-5-8(13)16-2/h3-4H,5H2,1-2H3,(H,10,11)
• InChIKey: OBNSGOQARNATKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-methyl-3-nitropyridin-2-yl)amino]acetate
• IUPAC Traditional name: methyl 2-[(5-methyl-3-nitropyridin-2-yl)amino]acetate
• Synonyms: methyl 2-[(5-methyl-3-nitropyridin-2-yl)amino]acetate

Database IDs

• MDL Number: MFCD21738925
• PubChem SID: 164292214
• PubChem CID: 66278063

CALCULATED PROPERTIES

• Acid pKa: 16.912619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5500894
• LogD (pH = 7.4): 1.550092
• Log P: 1.550092
• Molar Refractivity: 57.628 cm^3
• Polarizability: 20.629726 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%