5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

• ChemBase ID: 54492
• Molecular Formular: C8H4ClIN2O
• Molecular Mass: 306.48763
• Monoisotopic Mass: 305.90568844
• SMILES: c1(c(nc2c(c1C=O)cc[nH]2)I)Cl
• Canonical SMILES: O=Cc1c(Cl)c(I)nc2c1cc[nH]2
• InChI: InChI=1S/C8H4ClIN2O/c9-6-5(3-13)4-1-2-11-8(4)12-7(6)10/h1-3H,(H,11,12)
• InChIKey: BTGXUNBNODWXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
• Synonyms: 5-Chloro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde; 5-Chloro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

Database IDs

• MDL Number: MFCD17171349
• PubChem SID: 162059255
• PubChem CID: 50988838

CALCULATED PROPERTIES

• Acid pKa: 14.410152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4998765
• LogD (pH = 7.4): 2.4998765
• Log P: 2.4998765
• Molar Refractivity: 59.3996 cm^3
• Polarizability: 23.174809 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): C8H4ClIN2O

DETAILS

Sigma Aldrich - ADE001095

Other Notes
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