(E)-4-morpholinobut-2-enoic acid;hydrochloride - ≥97% , CAS No.1419865-05-6

CAS: 1419865-05-6 Cat. No.: M629054 EC Number: 874-667-9 PubChem CID: 75481716

GRADE & PURITY ≥97%

Synonyms

(E)-4-Morpholinobut-2-enoic acid hydrochloride | (E)-4-morpholinobut-2-enoic acid;hydrochloride | 1419865-05-6 | F88947 | PS-18916 | 4-(morpholin-4-yl)but-2-enoic acid hydrochloride, E | 1807940-64-2 | (2E)-4-(morpholin-4-yl)but-2-enoic acid hydrochloride

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(E)-4-Morpholinobut-2-enoic acid hydrochloride | (E)-4-morpholinobut-2-enoic acid;hydrochloride | 1419865-05-6 | F88947 | PS-18916 | 4-(morpholin-4-yl)but-2-enoic acid hydrochloride, E | 1807940-64-2 | (2E)-4-(morpholin-4-yl)but-2-enoic acid hydrochloride

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1CC=CC(=O)O.Cl
• IUPAC Name: (E)-4-morpholin-4-ylbut-2-enoic acid;hydrochloride
• InChIKey: DQELLWQXAROXTC-TYYBGVCCSA-N
• INCHI: 1S/C8H13NO3.ClH/c10-8(11)2-1-3-9-4-6-12-7-5-9;/h1-2H,3-7H2,(H,10,11);1H/b2-1+
• Isomeric SMILES: C1COCCN1C/C=C/C(=O)O.Cl
• Alternate CAS: 1419865-05-6,1807940-64-2
• PubChem CID: 75481716

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: Amino fatty acids Unsaturated fatty acids Morpholines Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Heterocyclic fatty acid - Amino fatty acid - Unsaturated fatty acid - Oxazinane - Morpholine - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - 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

• Molecular Weight: 207.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 207.066 Da
• Monoisotopic Mass: 207.066 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 173.000
• 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

XLogP3