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

CAS: 85838-94-4 Cat. No.: B121598 Molecular Weight: 183.25 EC Number: 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

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-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198354
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC=CC1
• Molecular Weight: 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
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.47
• Flash Point(°C): 100 °C
• Boil Point(°C): 78-84°C/5mm
• Molecular Weight: 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