1-(N-Boc-Piperidin-4-ylmethoxy)-3,5-dibromobenzene - ≥96% , CAS No.1257665-16-9

CAS: 1257665-16-9 Cat. No.: N180734 Peso molecular: 449.2 PubChem CID: 53217066

GRADE & PURITY ≥96%

Synonyms

DTXSID50682173 | 1257665-16-9 | tert-Butyl 4-((3,5-dibromophenoxy)-methyl)piperidine-1-carboxylate | tert-Butyl 4-((3,5-dibromophenoxy)methyl)piperidine-1-carboxylate | MFCD18087722 | 1-(N-Boc-Piperidin-4-ylmethoxy)-3,5-dibromobenzene | 1-Piperidinecarbox

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID50682173 | 1257665-16-9 | tert-Butyl 4-((3, 5-dibromophenoxy)-methyl)piperidine-1-carboxylate | tert-Butyl 4-((3, 5-dibromophenoxy)methyl)piperidine-1-carboxylate | MFCD18087722 | 1-(N-Boc-Piperidin-4-ylmethoxy)-3, 5-dibromobenzene | 1-Piperidinecarbox

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC(=CC(=C2)Br)Br
• IUPAC Name: tert-butyl 4-[(3,5-dibromophenoxy)methyl]piperidine-1-carboxylate
• InChIKey: KFYHCQLOMWOCOI-UHFFFAOYSA-N
• INCHI: 1S/C17H23Br2NO3/c1-17(2,3)23-16(21)20-6-4-12(5-7-20)11-22-15-9-13(18)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC(=CC(=C2)Br)Br
• PubChem CID: 53217066
• Peso molecular: 449.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Azacycle - Ether - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 449.200 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 449.002 Da
• Monoisotopic Mass: 447.004 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 382.000
• 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