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

• ChemBase ID: 289288
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=Cc1c[nH]c2nccc(OC)c12
• Canonical SMILES: COc1ccnc2c1c(C=O)c[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-7-2-3-10-9-8(7)6(5-12)4-11-9/h2-5H,1H3,(H,10,11)
• InChIKey: GLFKFDQZTQWFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 4-Methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 1190314-48-7
• MDL Number: MFCD12962705
• PubChem SID: 180674819
• PubChem CID: 46856438

CALCULATED PROPERTIES

• Acid pKa: 11.506465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6749679
• LogD (pH = 7.4): 0.7750818
• Log P: 0.7766285
• Molar Refractivity: 47.9874 cm^3
• Polarizability: 18.399984 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%