4-(6-Chloropyridazin-3-yl)piperazine-1-carboxylic acid tert-butyl ester - ≥98% , CAS No.492431-11-5

CAS: 492431-11-5 Cat. No.: C184754 Molecular Weight: 298.8 EC Number: 986-316-8

GRADE & PURITY ≥98%

Synonyms

FT-0659165 | SCHEMBL1433407 | 1-N-Boc-4-(6-Chloropyridazin-3-yl)piperazine | F2145-0362 | 1-Boc-4-(6-chloropyridazin-3-yl)piperazine | AC-7318 | 1-BOC-4-(6-CHLORO-3-PYRIDAZINYL)PIPERAZINE | tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate | 1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0659165 | SCHEMBL1433407 | 1-N-Boc-4-(6-Chloropyridazin-3-yl)piperazine | F2145-0362 | 1-Boc-4-(6-chloropyridazin-3-yl)piperazine | AC-7318 | 1-BOC-4-(6-CHLORO-3-PYRIDAZINYL)PIPERAZINE | tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate | 1

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199975
• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=NN=C(C=C2)Cl
• IUPAC Name: tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
• InChIKey: MIXODQAAOQHDTG-UHFFFAOYSA-N
• INCHI: 1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-5-4-10(14)15-16-11/h4-5H,6-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=NN=C(C=C2)Cl
• Molecular Weight: 298.8
• Reaxy-Rn: 14369912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14369912&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: N-arylpiperazines
• Alternative Parents: Piperazine carboxylic acids Dialkylarylamines Aminopyridazines Imidolactams Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridazine - Aryl chloride - Aryl halide - Pyridazine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 298.770 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 298.12 Da
• Monoisotopic Mass: 298.12 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• 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