Ethyl 3-(1-Boc-piperidine-4-yl)-beta-DL-alaninate - ≥95% , CAS No.886362-37-4

CAS: 886362-37-4 Cat. No.: E344252 Peso molecular: 300.399 Número EC: 675-713-9

GRADE & PURITY ≥95%

Synonyms

3-amino-3-(1-boc-piperidine-4-yl)-propionic acid ethyl ester | 4-(1-amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid tert-butyl ester | 1-Boc-4-(1-Amino-2-ethoxycarbonylethyl)piperidine | DTXSID60661434 | TERT-BUTYL 4-(1-AMINO-3-ETHOXY-3-OXOPROP

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

3-amino-3-(1-boc-piperidine-4-yl)-propionic acid ethyl ester | 4-(1-amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid tert-butyl ester | 1-Boc-4-(1-Amino-2-ethoxycarbonylethyl)piperidine | DTXSID60661434 | TERT-BUTYL 4-(1-AMINO-3-ETHOXY-3-OXOPROP

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504770500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770500
• Sonrisas canónicas: CCOC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• IUPAC Name: tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• InChIKey: LIWIVVWMLYSOFS-UHFFFAOYSA-N
• INCHI: 1S/C15H28N2O4/c1-5-20-13(18)10-12(16)11-6-8-17(9-7-11)14(19)21-15(2,3)4/h11-12H,5-10,16H2,1-4H3
• Isómeros SMILES: CCOC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• Peso molecular: 300.399
• Reaxy-Rn: 19807029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19807029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Fatty acid esters Carbamate esters Tertiary amines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Piperidinecarboxylic acid - Fatty acid ester - Piperidine - Fatty acyl - Carbamic acid ester - Tertiary amine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Primary amine - Carbonyl group - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Índice de refracción: n20D1.49 (Predicted)
• Punto de ebullición (°C): ~398.3° C at 760 mmHg (Predicted)
• Peso molecular: 300.390 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 300.205 Da
• Monoisotopic Mass: 300.205 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1