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

• ChemBase ID: 288062
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: O=Cc1c[nH]c2nccc(Cl)c12
• Canonical SMILES: O=Cc1c[nH]c2c1c(Cl)ccn2
• InChI: InChI=1S/C8H5ClN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
• InChIKey: DYWWVLQMUUZZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 918515-16-9
• PubChem SID: 180673593
• PubChem CID: 24729567

CALCULATED PROPERTIES

• Acid pKa: 11.845201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5378727
• LogD (pH = 7.4): 1.5383234
• Log P: 1.5383445
• Molar Refractivity: 46.329 cm^3
• Polarizability: 17.775976 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%