(S)-4-Isobutylpyrrolidin-2-one - ≥97% , CAS No.181289-23-6

CAS: 181289-23-6 Cat. No.: S587757 Molecular Weight: 141.21 EC Number: 112-055-9

GRADE & PURITY ≥97%

Synonyms

(4S)-4-(2-Methylpropyl)pyrrolidin-2-one ((S)-Pregabalin Lactam) | GUGXRXLTTHFKHC-ZETCQYMHSA-N | (S)-4-Isobutylpyrrolidin-2-one | (s)-4-isobutyl-2-pyrrolidinone | MFCD19217624 | Pregabalin Lactam | BS-51712 | (S)-4-(Isobutyl)pyrrolidin-2-one | 2-Pyrrolidin

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

(4S)-4-(2-Methylpropyl)pyrrolidin-2-one ((S)-Pregabalin Lactam) | GUGXRXLTTHFKHC-ZETCQYMHSA-N | (S)-4-Isobutylpyrrolidin-2-one | (s)-4-isobutyl-2-pyrrolidinone | MFCD19217624 | Pregabalin Lactam | BS-51712 | (S)-4-(Isobutyl)pyrrolidin-2-one | 2-Pyrrolidin

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768041
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768041
• Canonical Smiles: CC(C)CC1CC(=O)NC1
• IUPAC Name: (4S)-4-(2-methylpropyl)pyrrolidin-2-one
• InChIKey: GUGXRXLTTHFKHC-ZETCQYMHSA-N
• INCHI: 1S/C8H15NO/c1-6(2)3-7-4-8(10)9-5-7/h6-7H,3-5H2,1-2H3,(H,9,10)/t7-/m0/s1
• Isomeric SMILES: CC(C)C[C@H]1CC(=O)NC1
• Molecular Weight: 141.21
• Reaxy-Rn: 9757789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9757789&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: Pyrrolidine-2-ones
• Alternative Parents: Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• 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: 141.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 141.115 Da
• Monoisotopic Mass: 141.115 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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