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

• ChemBase ID: 54496
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(c(nc2c(c1)cc[nH]2)C=O)Cl
• Canonical SMILES: O=Cc1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-5-1-2-10-8(5)11-7(6)4-12/h1-4H,(H,10,11)
• InChIKey: KQSYUIOGXLJFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde; 5-Chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

Database IDs

• MDL Number: MFCD18374132
• PubChem SID: 162059259
• PubChem CID: 50988835

CALCULATED PROPERTIES

• Acid pKa: 15.170948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2128649
• LogD (pH = 7.4): 2.2128873
• Log P: 2.2128875
• Molar Refractivity: 45.9438 cm^3
• Polarizability: 17.77956 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5ClN2O

DETAILS

Sigma Aldrich - ADE001097

Other Notes
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