1-BOC-4-(3-bromophenoxy)piperidine - ≥95% , CAS No.790667-54-8

CAS: 790667-54-8 Cat. No.: B186645 Formule: C₁₆H₂₂BrNO₃ Poids moléculaire: 356.3 Numéro CE: 800-570-8

GRADE & PURITY ≥95%

Synonyms

FT-0758445 | 1-BOC-4-(3-bromophenoxy)piperidine | BS-25941 | SY024867 | tert-Butyl 4-(3-bromophenoxy)-piperidine-1-carboxylate | tert-Butyl 4-(3-bromophenoxy)piperidine-1-carboxylate | tert-butyl 4-(3-bromophenoxyl)piperidine-1-carboxylate | AKOS015837069

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

FT-0758445 | 1-BOC-4-(3-bromophenoxy)piperidine | BS-25941 | SY024867 | tert-Butyl 4-(3-bromophenoxy)-piperidine-1-carboxylate | tert-Butyl 4-(3-bromophenoxy)piperidine-1-carboxylate | tert-butyl 4-(3-bromophenoxyl)piperidine-1-carboxylate | AKOS015837069

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC(=CC=C2)Br

IUPAC Name

tert-butyl 4-(3-bromophenoxy)piperidine-1-carboxylate

InChIKey

OFMHYHKXBMYVPZ-UHFFFAOYSA-N

INCHI

1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-9-7-13(8-10-18)20-14-6-4-5-12(17)11-14/h4-6,11,13H,7-10H2,1-3H3

Isomères SMILES

CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC(=CC=C2)Br

Poids moléculaire

356.3

Reaxy-Rn

14329163

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14329163&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 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 - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 356.250 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 355.078 Da
• Monoisotopic Mass: 355.078 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 348.000
• 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