Ethyl N-Boc-4-allylpiperidine-4-carboxylate - ≥90% , CAS No.146603-99-8

CAS: 146603-99-8 Cat. No.: E167357 Molecular Weight: 297.39 EC Number: 693-890-0

GRADE & PURITY ≥90%

Synonyms

2-Methyl-3-nitrophenylacetic acid, 97% | AS-76468 | 1,4-Piperidinedicarboxylicacid,4-(2-propen-1-yl)-,1-(1,1-dimethylethyl)4-ethyl ester | SB43783 | 4-allyl piperidine-1,4-dicarboxylic acid-1-tert-butylester-4-ethyl ester | FOOVEGXEARQUBR-UHFFFAOYSA-N | 4

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

Reactant for synthesis of T-type calcium channel antagonists

Specifications

Synonyms

2-Methyl-3-nitrophenylacetic acid, 97% | AS-76468 | 1, 4-Piperidinedicarboxylicacid, 4-(2-propen-1-yl)-, 1-(1, 1-dimethylethyl)4-ethyl ester | SB43783 | 4-allyl piperidine-1, 4-dicarboxylic acid-1-tert-butylester-4-ethyl ester | FOOVEGXEARQUBR-UHFFFAOYSA-N | 4

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488199296
• Canonical Smiles: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC=C
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 4-prop-2-enylpiperidine-1,4-dicarboxylate
• InChIKey: FOOVEGXEARQUBR-UHFFFAOYSA-N
• INCHI: 1S/C16H27NO4/c1-6-8-16(13(18)20-7-2)9-11-17(12-10-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3
• Isomeric SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC=C
• WGK Germany: 3
• Molecular Weight: 297.39
• Reaxy-Rn: 9138168
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9138168&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: Fatty acid esters Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Fatty acid ester - Fatty acyl - Carbamic acid ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen 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

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 297.390 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 297.194 Da
• Monoisotopic Mass: 297.194 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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