ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

• ChemBase ID: 39839
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c[nH]c2c1cccn2)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9(14)8-6-13-10-7(8)4-3-5-12-10/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: CCFIFACOXYODQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• IUPAC Traditional name: ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• Synonyms: ethyl 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate; Ethyl 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-acetate

Database IDs

• CAS Number: 626604-80-6
• MDL Number: MFCD05256119
• PubChem SID: 161003146
• PubChem CID: 5707268

CALCULATED PROPERTIES

• Acid pKa: 11.46754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4701006
• LogD (pH = 7.4): 1.4749738
• Log P: 1.4750744
• Molar Refractivity: 56.6556 cm^3
• Polarizability: 22.180403 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%