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

• ChemBase ID: 246703
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(cc[nH]1)c(C=O)ccn2
• Canonical SMILES: O=Cc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H6N2O/c11-5-6-1-3-9-8-7(6)2-4-10-8/h1-5H,(H,9,10)
• InChIKey: IEPOMBHPYZJZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08272237
• PubChem SID: 164302613
• PubChem CID: 21963887

CALCULATED PROPERTIES

• Acid pKa: 14.841256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9338595
• LogD (pH = 7.4): 0.9342942
• Log P: 0.93429977
• Molar Refractivity: 41.5242 cm^3
• Polarizability: 15.874583 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%