(E)-4-(Piperidin-1-yl)but-2-enoic acid hydrochloride - ≥97% , CAS No.197892-69-6

CAS: 197892-69-6 Cat. No.: E587955 Molecular Weight: 205.68 EC Number: 690-933-5

GRADE & PURITY ≥97%

Synonyms

(2E)-4-(piperidin-1-yl)but-2-enoic acid hydrochloride | (2E)-4-(1-piperidinyl)-2-Butenoic acid HCl | (E)-4-(piperidin-1-yl)but-2-enoic acid hydrochloride | SCHEMBL6624060 | (2E)-4-(1-Piperidinyl]-2-butenoic acid hydrochloride | (E)-4-piperidin-1-ylbut-2-e

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

(2E)-4-(piperidin-1-yl)but-2-enoic acid hydrochloride | (2E)-4-(1-piperidinyl)-2-Butenoic acid HCl | (E)-4-(piperidin-1-yl)but-2-enoic acid hydrochloride | SCHEMBL6624060 | (2E)-4-(1-Piperidinyl]-2-butenoic acid hydrochloride | (E)-4-piperidin-1-ylbut-2-e

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771965
• Canonical Smiles: C1CCN(CC1)CC=CC(=O)O.Cl
• IUPAC Name: (E)-4-piperidin-1-ylbut-2-enoic acid;hydrochloride
• InChIKey: DSQHWBRYZUFZDY-FXRZFVDSSA-N
• INCHI: 1S/C9H15NO2.ClH/c11-9(12)5-4-8-10-6-2-1-3-7-10;/h4-5H,1-3,6-8H2,(H,11,12);1H/b5-4+
• Isomeric SMILES: C1CCN(CC1)C/C=C/C(=O)O.Cl
• Molecular Weight: 205.68
• Reaxy-Rn: 38259791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38259791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: Unsaturated fatty acids Piperidines Quaternary ammonium salts Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Heterocyclic fatty acid - Piperidine - Unsaturated fatty acid - Quaternary ammonium salt - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organic chloride salt - Organic salt - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• 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

• Sensitivity: Hygroscopic
• Molecular Weight: 205.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.087 Da
• Monoisotopic Mass: 205.087 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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