1-(tert-Butoxycarbonyl)-2-piperidone - ≥95% , CAS No.85908-96-9

CAS: 85908-96-9 Cat. No.: I135693 Molecular Weight: 199.25 EC Number: 617-775-1

GRADE & PURITY ≥95%

Synonyms

B3788 | n-boc-piperidone | W-203958 | 1-BOC-piperidinone | tert-butyl 2-oxopiperidine-1-carboxylate | 1-Boc-piperidone | CHEBI:59556 | Z1082216808 | SY017440 | tert-Butyl 2-Oxo-1-piperidinecarboxylate | 1-Boc-2-oxopiperidine | 1-N-Boc-2-piperidone, 97% |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

B3788 | n-boc-piperidone | W-203958 | 1-BOC-piperidinone | tert-butyl 2-oxopiperidine-1-carboxylate | 1-Boc-piperidone | CHEBI:59556 | Z1082216808 | SY017440 | tert-Butyl 2-Oxo-1-piperidinecarboxylate | 1-Boc-2-oxopiperidine | 1-N-Boc-2-piperidone, 97% |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196248
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCCC1=O
• IUPAC Name: tert-butyl 2-oxopiperidine-1-carboxylate
• InChIKey: ULMHMJAEGZPQRY-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCCC1=O
• WGK Germany: 3
• Molecular Weight: 199.25
• Reaxy-Rn: 4674995
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4674995&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinones Delta lactams Dicarboximides Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Delta-lactam - Piperidinone - Dicarboximide - Carbamic acid ester - Carbonic acid derivative - Lactam - Azacycle - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic 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: piperidinecarboxylate ester - delta-lactam

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
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 110 °C/0.1 mmHg
• Melt Point(°C): 33 °C
• Molecular Weight: 199.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.121 Da
• Monoisotopic Mass: 199.121 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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