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

• ChemBase ID: 23872
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(cnc2c(c1C=O)cc[nH]2)Cl
• Canonical SMILES: O=Cc1c(Cl)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-7-3-11-8-5(1-2-10-8)6(7)4-12/h1-4H,(H,10,11)
• InChIKey: PHZFFVFGFZWMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde; 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

Database IDs

• CAS Number: 1015610-39-5
• MDL Number: MFCD09965890
• PubChem SID: 160987179
• PubChem CID: 24229280

CALCULATED PROPERTIES

• Acid pKa: 14.550974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5383377
• LogD (pH = 7.4): 1.5383444
• Log P: 1.5383445
• Molar Refractivity: 46.329 cm^3
• Polarizability: 17.78016 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 - ADE000987

Other Notes
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