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

• ChemBase ID: 237199
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(nccc1)NCCC(=O)OC)[O-]
• Canonical SMILES: COC(=O)CCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c1-16-8(13)4-6-11-9-7(12(14)15)3-2-5-10-9/h2-3,5H,4,6H2,1H3,(H,10,11)
• InChIKey: IEMSOECFYUXXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12797437
• PubChem SID: 164293109
• PubChem CID: 60632061

CALCULATED PROPERTIES

• Acid pKa: 17.733526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2729709
• LogD (pH = 7.4): 1.2736744
• Log P: 1.2736833
• Molar Refractivity: 57.2862 cm^3
• Polarizability: 20.70941 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%