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

• ChemBase ID: 289321
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: O=Cc1c[nH]c2nc(Cl)ccc12
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(n2)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-7-2-1-6-5(4-12)3-10-8(6)11-7/h1-4H,(H,10,11)
• InChIKey: XZFBLEDAMKMVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383875-59-0
• PubChem SID: 180674852
• PubChem CID: 18400607

CALCULATED PROPERTIES

• Acid pKa: 12.624462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7585205
• LogD (pH = 7.4): 1.7585192
• Log P: 1.7585217
• Molar Refractivity: 47.3903 cm^3
• Polarizability: 17.82221 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%