ethyl 2-nitro-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoate

• ChemBase ID: 66042
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: [N+](=O)(C(Cc1c[nH]c2c1cccn2)C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)C([N+](=O)[O-])Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C12H13N3O4/c1-2-19-12(16)10(15(17)18)6-8-7-14-11-9(8)4-3-5-13-11/h3-5,7,10H,2,6H2,1H3,(H,13,14)
• InChIKey: CJIAGIZSWBOUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-nitro-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoate
• IUPAC Traditional name: ethyl 2-nitro-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoate
• Synonyms: ethyl 2-nitro-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoate; Ethyl 2-nitro-3-{1H-pyrrolo-[2,3-b]pyridin-3-yl}propanoate

Database IDs

• MDL Number: MFCD22126111
• PubChem SID: 162031781
• PubChem CID: 66545117

CALCULATED PROPERTIES

• Acid pKa: 5.921553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5294423
• LogD (pH = 7.4): 0.20038843
• Log P: 1.5800681
• Molar Refractivity: 66.185 cm^3
• Polarizability: 25.907116 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%