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

• ChemBase ID: 89121
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c2c(ccc1)[nH]cc2C=O
• Canonical SMILES: O=Cc1c[nH]c2c1nccc2
• InChI: InChI=1S/C8H6N2O/c11-5-6-4-10-7-2-1-3-9-8(6)7/h1-5,10H
• InChIKey: JDIWXZAFVHTGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridine-3-carbaldehyde
• Synonyms: 1H-Pyrrolo[3,2-b]pyridine-3-carboxaldehyde; 3-Formyl-1H-pyrrolo[3,2-b]pyridine; 4-Azaindole-3-carboxaldehyde; 1H-Pyrrolo[3,2-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 276862-85-2
• PubChem SID: 162076005
• PubChem CID: 17964132

CALCULATED PROPERTIES

• Acid pKa: 11.813831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9436484
• LogD (pH = 7.4): 0.95255685
• Log P: 0.95268804
• Molar Refractivity: 41.1996 cm^3
• Polarizability: 16.56009 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%