1-(1-Boc-4-piperidinyl)-4-iodopyrazole - ≥98% , CAS No.877399-73-0

CAS: 877399-73-0 Cat. No.: B187549 Molecular Weight: 377.2

GRADE & PURITY ≥98%

Synonyms

1-(1-Boc-4-piperidinyl)-4-iodopyrazole | SCHEMBL2575742 | 1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine | BCP09235 | 1-(4-Boc-piperidino)-4-iodopyrazole | AKOS015900595 | DS-12778 | 1-Piperidinecarboxylic acid, 4-(4-iodo-1H-pyrazol-1-yl)-, 1,1-dimethyleth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(1-Boc-4-piperidinyl)-4-iodopyrazole | SCHEMBL2575742 | 1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine | BCP09235 | 1-(4-Boc-piperidino)-4-iodopyrazole | AKOS015900595 | DS-12778 | 1-Piperidinecarboxylic acid, 4-(4-iodo-1H-pyrazol-1-yl)-, 1, 1-dimethyleth

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770595
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770595
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)I
• IUPAC Name: tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
• InChIKey: IONGFFYQZADMPH-UHFFFAOYSA-N
• INCHI: 1S/C13H20IN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)I
• Molecular Weight: 377.2
• Reaxy-Rn: 14511019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14511019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Aryl iodides 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 heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Aryl halide - Aryl iodide - Azole - Pyrazole - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

• Molecular Weight: 377.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 377.06 Da
• Monoisotopic Mass: 377.06 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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