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3-Iodo-1-methyl-1H-indazole-5-carboxylic acid

  • CAS No. 1234616-33-1

  • Cat. No. CS-0051320
  • Molecule weight302.07
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-Iodo-1-methyl-1H-indazole-5-carboxylic acid|CS-0051320

Structure of 1234616-33-1

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General Information

  • CAS No. 1234616-33-1
  • Cat. No. CS-0051320
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇IN₂O₂
  • Molecular Weight 302.07
  • Synonym(s) None
  • SMILES CN1N=C(I)C2=CC(=CC=C12)C(O)=O

Description

3-Iodo-1-methyl-1H-indazole-5-carboxylic acid features a sterically accessible indazole core bearing iodine and carboxylic acid groups at adjacent positions, enabling direct coupling in cross-coupling reactions. The methyl substitution enhances solubility and stability under standard conditions. This compound serves as a key building block for bioactive heterocycles in medicinal chemistry.

Application

3-Iodo-1-methyl-1H-indazole-5-carboxylic acid serves as a versatile building block for C–H functionalization and cross-coupling reactions in medicinal chemistry. The iodide group enables palladium-catalyzed coupling with aryl, heteroaryl, and alkyl boranes or stannanes, while the carboxylic acid facilitates derivatization via amide formation or esterification. The 1-methyl substitution enhances stability and solubility, supporting straightforward purification and integration into complex molecular architectures.

Safety Information

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GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H311-H331
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P405-P501

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Computational Chemistry Data

  • TPSA   55.12
  • LogP   1.8761
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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