1-Boc-1,2,3,6-tetrahydropyridine - ≥97% , CAS No.85838-94-4

CAS: 85838-94-4 Cat. No.: B121598 Peso molecular: 183.25 Número EC: 688-978-0

GRADE & PURITY ≥97%

Synonyms

N-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridine | W-203955 | n-tert-butoxycarbonyl-1,2,3,6-tetrahydropyridine | 1-tert-butoxycarbonyl-1,2,3,6-tetrahydropyridine | EN300-134260 | B4357 | tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate | tert-Butyl 5,6-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

N-(tert-Butoxycarbonyl)-1, 2, 3, 6-tetrahydropyridine | W-203955 | n-tert-butoxycarbonyl-1, 2, 3, 6-tetrahydropyridine | 1-tert-butoxycarbonyl-1, 2, 3, 6-tetrahydropyridine | EN300-134260 | B4357 | tert-Butyl 3, 6-dihydropyridine-1(2H)-carboxylate | tert-Butyl 5, 6-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488198354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198354
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC=CC1
• IUPAC Name: tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
• InChIKey: SHHHRQFHCPINIB-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC=CC1
• Peso molecular: 183.25
• Reaxy-Rn: 5514420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5514420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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

• Sensibilidad: Air Sensitive
• Índice de refracción: 1.47
• Punto de inflamación (°C): 100 °C
• Punto de ebullición (°C): 78-84°C/5mm
• Peso molecular: 183.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.126 Da
• Monoisotopic Mass: 183.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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