Methyl 1-Methylpyrrole-2-acetate - ≥98% , CAS No.51856-79-2

CAS: 51856-79-2 Cat. No.: M193714 Molecular Weight: 153.18 EC Number: 257-478-0

GRADE & PURITY ≥98%

Synonyms

BBL027764 | Methyl 1-methyl-2-pyrroleacetate; | AMY38129 | N-Methylpyrrole-2-acetic acid methyl ester | Benzenamine,6-dichloro-4-nitro- | BRD-K54833908-001-01-5 | m-Nitrotoluene, liquid or solid [UN1664] [Poison] | W-105862 | methyl 2-(N-methyl-1H-pyrrol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BBL027764 | Methyl 1-methyl-2-pyrroleacetate; | AMY38129 | N-Methylpyrrole-2-acetic acid methyl ester | Benzenamine, 6-dichloro-4-nitro- | BRD-K54833908-001-01-5 | m-Nitrotoluene, liquid or solid [UN1664] [Poison] | W-105862 | methyl 2-(N-methyl-1H-pyrrol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187336
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187336
• Canonical Smiles: CN1C=CC=C1CC(=O)OC
• IUPAC Name: methyl 2-(1-methylpyrrol-2-yl)acetate
• InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
• Isomeric SMILES: CN1C=CC=C1CC(=O)OC
• Molecular Weight: 153.18
• Reaxy-Rn: 388073
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 N-substituted pyrroles
          • Level6 N-methylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: N-substituted pyrroles
• Direct Parent: N-methylpyrroles
• Alternative Parents: Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
• 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

• Refractive Index: 1.5
• Flash Point(°C): 106 °C
• Boil Point(°C): 85 °C/2 mmHg
• Molecular Weight: 153.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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