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

• ChemBase ID: 23862
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)C=O
• Canonical SMILES: Clc1c(C=O)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-7-5(4-12)3-11-8-6(7)1-2-10-8/h1-4H,(H,10,11)
• InChIKey: SVRMXFJXIGCKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• Synonyms: 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde; 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde; 4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxaldehyde; 4-Chloro-5-formyl-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-7-azaindole-5-carboxaldehyde

Database IDs

• CAS Number: 958230-19-8
• MDL Number: MFCD09859124
• PubChem SID: 160987169
• PubChem CID: 24229274

CALCULATED PROPERTIES

• Acid pKa: 13.751527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5381415
• LogD (pH = 7.4): 1.5383418
• Log P: 1.5383445
• Molar Refractivity: 46.329 cm^3
• Polarizability: 17.784481 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5ClN2O

DETAILS

Sigma Aldrich - ADE000976

Other Notes
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