1-Boc-4-(5-iodopyridin-2-yl)piperazine - ≥97% , CAS No.497915-42-1

CAS: 497915-42-1 Cat. No.: B184784 Molecular Weight: 389.2 EC Number: 676-454-4

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1432329 | 1-Boc-4-(5-iodo-2-pyridyl)piperazine, AldrichCPR | 4-(5-iodo-2-pyridinyl)-1-piperazinecarboxylic acid tert-butyl ester | C14H20IN3O2 | AS-40636 | 1-Boc-4-(5-Iodo-2-Pyridyl)Piperazine | A827851 | MFCD07781193 | J-524644 | FT-0652407 | Tert

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1432329 | 1-Boc-4-(5-iodo-2-pyridyl)piperazine, AldrichCPR | 4-(5-iodo-2-pyridinyl)-1-piperazinecarboxylic acid tert-butyl ester | C14H20IN3O2 | AS-40636 | 1-Boc-4-(5-Iodo-2-Pyridyl)Piperazine | A827851 | MFCD07781193 | J-524644 | FT-0652407 | Tert

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)I
• IUPAC Name: tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
• InChIKey: RJHWOWJRQNENIC-UHFFFAOYSA-N
• INCHI: 1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)I
• Molecular Weight: 389.2
• Reaxy-Rn: 11006877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11006877&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aminopyridines and derivatives Imidolactams Aryl iodides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridine - Aryl halide - Aryl iodide - Pyridine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 389.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 389.06 Da
• Monoisotopic Mass: 389.06 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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