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

• ChemBase ID: 293280
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: O=Cc1c[nH]c2ncc(Cl)cc12
• Canonical SMILES: Clc1cc2c(C=O)c[nH]c2nc1
• InChI: InChI=1S/C8H5ClN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
• InChIKey: NKTDCYOZPANZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 954112-61-9
• MDL Number: MFCD12962789
• PubChem SID: 180678811
• PubChem CID: 46856477

CALCULATED PROPERTIES

• Acid pKa: 12.518775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5382762
• LogD (pH = 7.4): 1.5383404
• Log P: 1.5383445
• Molar Refractivity: 46.329 cm^3
• Polarizability: 17.764877 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%