1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

• ChemBase ID: 247706
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12nc(C=O)ccc2cc[nH]1
• Canonical SMILES: O=Cc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H6N2O/c11-5-7-2-1-6-3-4-9-8(6)10-7/h1-5H,(H,9,10)
• InChIKey: WHWVDVTZWYOMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• Synonyms: 1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

Database IDs

• CAS Number: 898746-46-8
• MDL Number: MFCD08689966
• PubChem SID: 164303616
• PubChem CID: 24728893

CALCULATED PROPERTIES

• Acid pKa: 15.466537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6074733
• LogD (pH = 7.4): 1.6088256
• Log P: 1.6088428
• Molar Refractivity: 41.139 cm^3
• Polarizability: 15.874948 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%; 95+%