tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate - ≥95% , CAS No.661487-17-8

CAS: 661487-17-8 Cat. No.: T177098 Molecular Weight: 349.17 EC Number: 867-000-8 PubChem CID: 10427869

GRADE & PURITY ≥95%

Synonyms

5h-pyrazolo[4,3-c]pyridine-5-carboxylic acid,1,4,6,7-tetrahydro-3-iodo-,1,1-dimethylethyl ester | SY044789 | AKOS025291079 | tert-Butyl 3-iodo-1,4,6,7-tetrahydropyrazolo-[4,3-c]pyridine-5-carboxylate | tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]py

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5h-pyrazolo[4, 3-c]pyridine-5-carboxylic acid, 1, 4, 6, 7-tetrahydro-3-iodo-, 1, 1-dimethylethyl ester | SY044789 | AKOS025291079 | tert-Butyl 3-iodo-1, 4, 6, 7-tetrahydropyrazolo-[4, 3-c]pyridine-5-carboxylate | tert-butyl 3-iodo-1, 4, 6, 7-tetrahydropyrazolo[4, 3-c]py

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765460
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765460
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)I
• IUPAC Name: tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• InChIKey: QXSGVQDVERTESA-UHFFFAOYSA-N
• INCHI: 1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)I
• PubChem CID: 10427869
• Molecular Weight: 349.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl iodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl iodides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl iodides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl iodide - Heteroaromatic compound - Carbamic acid ester - Pyrazole - Azole - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 349.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 349.029 Da
• Monoisotopic Mass: 349.029 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1