4-ethoxy-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 292584
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: CCOc1ccnc2c1cc[nH]2
• Canonical SMILES: CCOc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C9H10N2O/c1-2-12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: KRYAWEHDTJSEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-ethoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Ethoxy-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1011711-57-1
• PubChem SID: 180678115
• PubChem CID: 24801353

CALCULATED PROPERTIES

• Acid pKa: 14.2044935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0849102
• LogD (pH = 7.4): 1.4138485
• Log P: 1.4209341
• Molar Refractivity: 46.152 cm^3
• Polarizability: 18.338827 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%