2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide - ≥95% , CAS No.19805-75-5

CAS: 19805-75-5 Cat. No.: T769265 Molecular Weight: 168.24 EC Number: 243-331-8 PubChem CID: 88255

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C=C(C(N1)(C)C)C(=O)N)C
• IUPAC Name: 2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
• InChIKey: ACFYUJLIWIDSFM-UHFFFAOYSA-N
• INCHI: 1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
• Isomeric SMILES: CC1(C=C(C(N1)(C)C)C(=O)N)C
• WGK Germany: 3
• PubChem CID: 88255
• Molecular Weight: 168.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Pyrroline carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Pyrroline carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroline carboxylic acids and derivatives
• Alternative Parents: Primary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline carboxylic acid or derivatives - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroline carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 168.240 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.126 Da
• Monoisotopic Mass: 168.126 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 251.000
• 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