4-morpholinobut-2-ynoic acid - ≥97% , CAS No.38346-95-1

CAS: 38346-95-1 Cat. No.: M679272 Molecular Weight: 169.18 PubChem CID: 541908

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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%

Product Properties

• ALogP: -2.4

Names and Identifiers

• Canonical Smiles: C1COCCN1CC#CC(=O)O
• InChIKey: ZISHHSWJMOOXKT-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)
• Isomeric SMILES: C1COCCN1CC#CC(=O)O
• PubChem CID: 541908
• Molecular Weight: 169.18

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 Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Amino fatty acid - Heterocyclic fatty acid - Morpholine - Oxazinane - Unsaturated fatty acid - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - 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: 169.180 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 219.000
• 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