Ethyl (S)-3-Piperidinecarboxylate D-Tartrate - ≥98% , CAS No.83602-38-4

CAS: 83602-38-4 Cat. No.: E135904 Molecular Weight: 307.3 EC Number: 678-305-9

GRADE & PURITY ≥98%

Synonyms

(S)-Ethylpiperidine-3-carboxylatexD-Tartaricacidsalt | HHPGQKZOPPDLNH-ZZQRGORHSA-N | (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl (3S)-piperidine-3-carboxylate | DS-14407 | (S)-Ethyl piperidine-3-carboxylate xD-Tartaric acid salt | (S)-Ethylnipecotate-D-ta

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-Ethylpiperidine-3-carboxylatexD-Tartaricacidsalt | HHPGQKZOPPDLNH-ZZQRGORHSA-N | (2S, 3S)-2, 3-dihydroxybutanedioic acid;ethyl (3S)-piperidine-3-carboxylate | DS-14407 | (S)-Ethyl piperidine-3-carboxylate xD-Tartaric acid salt | (S)-Ethylnipecotate-D-ta

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198608
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198608
• Canonical Smiles: CCOC(=O)C1CCCNC1.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl (3S)-piperidine-3-carboxylate
• InChIKey: HHPGQKZOPPDLNH-ZZQRGORHSA-N
• INCHI: 1S/C8H15NO2.C4H6O6/c1-2-11-8(10)7-4-3-5-9-6-7;5-1(3(7)8)2(6)4(9)10/h7,9H,2-6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-;1-,2-/m00/s1
• Isomeric SMILES: CCOC(=O)[C@H]1CCCNC1.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
• Molecular Weight: 307.3
• Reaxy-Rn: 45504945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45504945&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: Sugar acids and derivatives Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Alpha hydroxy acids and derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates Monosaccharides 1,2-diols Carboxylic acid esters Secondary alcohols Amino acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Piperidinecarboxylic acid - Beta-hydroxy acid - Short-chain hydroxy acid - Sugar acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Fatty acid - Secondary alcohol - Amino acid or derivatives - Carboxylic acid ester - 1,2-diol - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Amine - Alcohol - Organonitrogen 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

• Solubility: Soluble in water
• Specific Rotation[α]: -10.3° (C=5,H2O)
• Melt Point(°C): 156 °C
• Molecular Weight: 307.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 307.127 Da
• Monoisotopic Mass: 307.127 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

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