ethyl 7H-pyrrolo[2,3-b]pyridine-6-carboxylate

• ChemBase ID: 292721
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CCOC(=O)c1ccc2ccnc2[nH]1
• Canonical SMILES: CCOC(=O)c1ccc2c([nH]1)ncc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-3-7-5-6-11-9(7)12-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: RRXIGHKGMRKYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7H-pyrrolo[2,3-b]pyridine-6-carboxylate
• IUPAC Traditional name: ethyl 7H-pyrrolo[2,3-b]pyridine-6-carboxylate
• Synonyms: Ethyl 7H-pyrrolo[2,3-b]pyridine-6-carboxylate

Database IDs

• CAS Number: 1261537-34-1
• PubChem SID: 180678252
• PubChem CID: 70700990

CALCULATED PROPERTIES

• Acid pKa: 8.047347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5006862
• LogD (pH = 7.4): 1.425681
• Log P: 1.5020834
• Molar Refractivity: 51.5916 cm^3
• Polarizability: 20.236822 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%