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

• ChemBase ID: 291653
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: CCOc1ccc2[nH]ccc2n1
• Canonical SMILES: CCOc1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C9H10N2O/c1-2-12-9-4-3-7-8(11-9)5-6-10-7/h3-6,10H,2H2,1H3
• InChIKey: JEFWZYJBMYCTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-ethoxy-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-Ethoxy-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 23612-31-9
• MDL Number: MFCD13178620
• PubChem SID: 180677184
• PubChem CID: 14822064

CALCULATED PROPERTIES

• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.6624565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.033318
• LogD (pH = 7.4): 2.0337741
• Log P: 2.0337799
• Molar Refractivity: 46.1409 cm^3
• Polarizability: 19.029007 Å^3

PROPERTIES

Product Information

• Purity: 95+%