1-(2-Methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid - ≥98% , CAS No.407634-05-3

CAS: 407634-05-3 Cat. No.: M170204 Molecular Weight: 187.19 EC Number: 863-038-4

GRADE & PURITY ≥98%

Synonyms

CCG-120941 | FT-0681633 | STK726319 | 1-(2-Methoxy-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid | 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid | BS-4015 | 1-(2-Methoxyethyl)-2-oxopyrrolidine-4-carboxylicAcid | 1-(2-Methoxyethyl)-5-oxopyrrolidine-3-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

CCG-120941 | FT-0681633 | STK726319 | 1-(2-Methoxy-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid | 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid | BS-4015 | 1-(2-Methoxyethyl)-2-oxopyrrolidine-4-carboxylicAcid | 1-(2-Methoxyethyl)-5-oxopyrrolidine-3-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762477
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762477
• Canonical Smiles: COCCN1CC(CC1=O)C(=O)O
• IUPAC Name: 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: SQFXUCKQOKOBLC-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO4/c1-13-3-2-9-5-6(8(11)12)4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• Isomeric SMILES: COCCN1CC(CC1=O)C(=O)O
• Molecular Weight: 187.19
• Reaxy-Rn: 14361198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14361198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone 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

• Sensitivity: light sensitive
• Molecular Weight: 187.190 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 187.084 Da
• Monoisotopic Mass: 187.084 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1