4-(Hydroxymethyl)-1-isopropylpyrrolidin-2-one - Reagent grade , CAS No.59857-88-4

CAS: 59857-88-4 Cat. No.: H479226 Molecular Weight: 157.21 EC Number: 108-712-4

GRADE & PURITY Reagent Grade

Synonyms

HJRSONVKDMDDFC-UHFFFAOYSA-N | AKOS005207143 | AT19131 | F2147-0248 | 4-(hydroxymethyl)-1-isopropylpyrrolidin-2-one | SCHEMBL11534030 | 4-(hydroxymethyl)-1-(propan-2-yl)pyrrolidin-2-one | 4-(Hydroxymethyl)-1-isopropyl-2-pyrrolidinone | CHEMBRDG-BB 4015569

Storage

Room temperature

Specifications

Synonyms

HJRSONVKDMDDFC-UHFFFAOYSA-N | AKOS005207143 | AT19131 | F2147-0248 | 4-(hydroxymethyl)-1-isopropylpyrrolidin-2-one | SCHEMBL11534030 | 4-(hydroxymethyl)-1-(propan-2-yl)pyrrolidin-2-one | 4-(Hydroxymethyl)-1-isopropyl-2-pyrrolidinone | CHEMBRDG-BB 4015569

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC(C)N1CC(CC1=O)CO
• IUPAC Name: 4-(hydroxymethyl)-1-propan-2-ylpyrrolidin-2-one
• InChIKey: HJRSONVKDMDDFC-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2/c1-6(2)9-4-7(5-10)3-8(9)11/h6-7,10H,3-5H2,1-2H3
• Isomeric SMILES: CC(C)N1CC(CC1=O)CO
• Molecular Weight: 157.21
• Reaxy-Rn: 1448436
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1448436&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Pyrrolidine-2-ones Tertiary carboxylic acid amides Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 157.210 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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