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

• ChemBase ID: 237196
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(NC(C(=O)OC)C)nccc1)[O-]
• Canonical SMILES: COC(=O)C(Nc1ncccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H11N3O4/c1-6(9(13)16-2)11-8-7(12(14)15)4-3-5-10-8/h3-6H,1-2H3,(H,10,11)
• InChIKey: UQMSOGUSOHTFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12189084
• PubChem SID: 164293106
• PubChem CID: 14390521

CALCULATED PROPERTIES

• Acid pKa: 15.712682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.605434
• LogD (pH = 7.4): 1.6054348
• Log P: 1.6054349
• Molar Refractivity: 57.0807 cm^3
• Polarizability: 20.700356 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%