ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 68247
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c12c(cccn1)cc([nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)nccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-6-7-4-3-5-11-9(7)12-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: CBIVEMGUNRNUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate; 2-(Ethoxycarbonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 221675-35-0
• MDL Number: MFCD09998715
• PubChem SID: 162033979
• PubChem CID: 21868741

CALCULATED PROPERTIES

• Acid pKa: 10.782611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4665554
• LogD (pH = 7.4): 1.5013909
• Log P: 1.5020834
• Molar Refractivity: 51.5916 cm^3
• Polarizability: 20.246836 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%