Ethyl isonipecotate - ≥98% , CAS No.1126-09-6

CAS: 1126-09-6 Cat. No.: E123578 Molecular Weight: 157.21 Beilstein Registry Number: 118419 EC Number: 214-416-7

GRADE & PURITY ≥98%

Synonyms

W-108644 | SDCCGMLS-0066232.P001 | AM20080077 | DZ369E63UB | Ethyl piperidine-4-carboxylate | 1219803-75-4 | piperidine-4carboxylic acid ethyl ester | Piperidine-4-carboxylic acid ethyl ester | Isonipecotic acid, ethyl ester | ethyl piperadine-4-carboxyla

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for synthesis of: 1.SMN protein modulators. 2.β-aryl and β-amino-substituted aliphatic esters by rhodium catalyzed tandem double bond migration/conjugate addition. 3.Nitroethylenediamines by nucleophilic ring opening of nitroimidazolidinone. 4.RhoA inhibitors for cardiovascular disease therapy. 5.Saccharin derived Mannich bases as antimicrobials and antioxidants. 6.Reactant for one-pot reductive amination and Suzuki-Miyaura cross coupling of formyl aryl and heteroaryl MIDA boronates.

Specifications

Synonyms

W-108644 | SDCCGMLS-0066232.P001 | AM20080077 | DZ369E63UB | Ethyl piperidine-4-carboxylate | 1219803-75-4 | piperidine-4carboxylic acid ethyl ester | Piperidine-4-carboxylic acid ethyl ester | Isonipecotic acid, ethyl ester | ethyl piperadine-4-carboxyla

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754569
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754569
• Canonical Smiles: CCOC(=O)C1CCNCC1
• IUPAC Name: ethyl piperidine-4-carboxylate
• InChIKey: RUJPPJYDHHAEEK-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCNCC1
• WGK Germany: 3
• Molecular Weight: 157.21
• Beilstein: 118419
• Reaxy-Rn: 118419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118419&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: Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - 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

Associated Targets(non-human)

Frankliniella occidentalis (90 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Thrips tabaci (33 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Fully miscible with water.
• Sensitivity: Air sensitive
• Refractive Index: 1.46
• Flash Point(°F): 176 °F
• Flash Point(°C): 80°(176°F)
• Boil Point(°C): 203-205°C
• Molecular Weight: 157.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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