1-Methylpyrrolidine - ≥98% , CAS No.120-94-5

CAS: 120-94-5 Cat. No.: M109523 Molecular Weight: 85.15 Beilstein Registry Number: 102445 EC Number: 204-438-5

GRADE & PURITY ≥98%

Synonyms

CAS-120-94-5 | NCGC00255880-01 | EC 204-438-5 | N-methyl pyrollidine | FT-0608097 | W-108468 | M0415 | N-methylpyrrolidin | DTXSID8042210 | NSC 65579 | N-Methyltetrahydropyrrole | AKOS015850845 | InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H | 06509TZU6C | UNII

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1-Methylpyrrolidine is extensively used in the synthesis of pyrrolidine based ionic liquids.

Some of the other reported applications include:

• Synthesis of ionic liquid electrolytes for primary Li/CFx batteries.

• Preparation of ionic liquid as a reaction medium to carry out sulfuric acid-catalyzed conversion of alkynes to ketones.

• MCM-47, a highly crystalline ferrierite layered silicate, can be synthesized using a diquaternary ammonium salt prepared from the reaction of 1-methylpyrrolidine with 1,4-dibromobutane.

Specifications

Synonyms

CAS-120-94-5 | NCGC00255880-01 | EC 204-438-5 | N-methyl pyrollidine | FT-0608097 | W-108468 | M0415 | N-methylpyrrolidin | DTXSID8042210 | NSC 65579 | N-Methyltetrahydropyrrole | AKOS015850845 | InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2, 1H | 06509TZU6C | UNII

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751683
• Canonical Smiles: CN1CCCC1
• IUPAC Name: 1-methylpyrrolidine
• InChIKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
• INCHI: 1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
• Isomeric SMILES: CN1CCCC1
• WGK Germany: 3
• RTECS: UY1420500
• UN Number: 2924
• Molecular Weight: 85.15
• Beilstein: 102445
• Reaxy-Rn: 102445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102445&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: Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water.
• Sensitivity: Air Sensitive
• Refractive Index: 1.4237-1.4257
• Flash Point(°F): 1.4 °F
• Flash Point(°C): -21℃
• Boil Point(°C): 80-81°C
• Melt Point(°C): -90°C
• Molecular Weight: 85.150 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 85.0891 Da
• Monoisotopic Mass: 85.0891 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 37.200
• 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

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