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

• ChemBase ID: 23870
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c1(cnc2c(c1OC)cc[nH]2)Cl
• Canonical SMILES: COc1c(Cl)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H7ClN2O/c1-12-7-5-2-3-10-8(5)11-4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: WMZGULOGDLMSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020056-69-2
• MDL Number: MFCD09965888
• PubChem SID: 160987177
• PubChem CID: 26076416

CALCULATED PROPERTIES

• Acid pKa: 13.927914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6602772
• LogD (pH = 7.4): 1.6680703
• Log P: 1.6681708
• Molar Refractivity: 46.2082 cm^3
• Polarizability: 18.39706 Å^3
• Polar Surface Area: 37.91 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): C8H7ClN2O

DETAILS

Sigma Aldrich - ADE000985

Other Notes
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