tert-Butyl 4-((5-chloropyrimidin-2-yl)oxy)piperidine-1-carboxylate - ≥95% , CAS No.1261233-22-0

CAS: 1261233-22-0 Cat. No.: T1038029 Molecular Weight: 313.78 PubChem CID: 60137792

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=C(C=N2)Cl
• IUPAC Name: tert-butyl 4-(5-chloropyrimidin-2-yl)oxypiperidine-1-carboxylate
• InChIKey: QNEZAMLIZDUEBS-UHFFFAOYSA-N
• INCHI: 1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-6-4-11(5-7-18)20-12-16-8-10(15)9-17-12/h8-9,11H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=C(C=N2)Cl
• PubChem CID: 60137792
• Molecular Weight: 313.78

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: Halopyrimidines Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Halopyrimidine - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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: 313.780 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 313.119 Da
• Monoisotopic Mass: 313.119 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 346.000
• 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