Ethyl 1-(2-bromoacetyl)piperidine-4-carboxylate - ≥97% , CAS No.102302-12-5

CAS: 102302-12-5 Cat. No.: E357067 Molecular Weight: 278.14

GRADE & PURITY ≥97%

Synonyms

Isonipecotic acid, N-(bromoacetyl)-, ethyl ester | Ethyl 1-(2-bromoacetyl)-4-piperidine carboxylate | MFCD12026649 | ethyl 1-(bromoacetyl)-piperidin-4-carboxylate | Ethyl 1-(2-bromoacetyl)piperidine-4-carboxylate | Ethyl 1-(bromoacetyl)piperidine-4-carbox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Isonipecotic acid, N-(bromoacetyl)-, ethyl ester | Ethyl 1-(2-bromoacetyl)-4-piperidine carboxylate | MFCD12026649 | ethyl 1-(bromoacetyl)-piperidin-4-carboxylate | Ethyl 1-(2-bromoacetyl)piperidine-4-carboxylate | Ethyl 1-(bromoacetyl)piperidine-4-carbox

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200315
• Canonical Smiles: CCOC(=O)C1CCN(CC1)C(=O)CBr
• IUPAC Name: ethyl 1-(2-bromoacetyl)piperidine-4-carboxylate
• InChIKey: KJOUBCZYBMZWNO-UHFFFAOYSA-N
• INCHI: 1S/C10H16BrNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCN(CC1)C(=O)CBr
• Molecular Weight: 278.14
• Reaxy-Rn: 8687307
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8687307&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: N-acylpiperidines Tertiary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxylic acid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Alkyl bromide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - 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: 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

• Molecular Weight: 278.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 277.031 Da
• Monoisotopic Mass: 277.031 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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