2-Acetylpyrrole - ≥99% , CAS No.1072-83-9

CAS: 1072-83-9 Cat. No.: A113378 Formula: C₆H₇NO Molecular Weight: 109.13 Beilstein Registry Number: 1882 EC Number: 214-016-2

GRADE & PURITY ≥99%

Synonyms

PYRROLE-B-METHYL KETONE | AKOS000120308 | F14878 | 2-Pyrrolyl methyl ketone | F8889-9291 | Ketone, methyl pyrrol-2-yl | FEMA No. 3202 | 5-21-07-00204 (Beilstein Handbook Reference) | METHYL 2-PYRROLYL KETONE [FHFI] | Methyl 2-pyrrolyl ketone | SR-05000002

Storage

Room temperature

Shipped In

Normal

Overview

2-Acetylpyrrole undergoes alkylation reaction with alkyl iodide in benzene/solid KOH system in the presence of 18-crown-6 to yield the corresponding 1-alkyl derivative.

2-Acetylpyrrole has been used in the synthesis of 2-acetyl-1-pyrroline

Specifications

Synonyms

PYRROLE-B-METHYL KETONE | AKOS000120308 | F14878 | 2-Pyrrolyl methyl ketone | F8889-9291 | Ketone, methyl pyrrol-2-yl | FEMA No. 3202 | 5-21-07-00204 (Beilstein Handbook Reference) | METHYL 2-PYRROLYL KETONE [FHFI] | Methyl 2-pyrrolyl ketone | SR-05000002

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181935

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181935

Canonical Smiles

CC(=O)C1=CC=CN1

IUPAC Name

1-(1H-pyrrol-2-yl)ethanone

InChIKey

IGJQUJNPMOYEJY-UHFFFAOYSA-N

INCHI

1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

Isomeric SMILES

CC(=O)C1=CC=CN1

WGK Germany

3

RTECS

OB5970000

Molecular Weight

109.13

Beilstein

1882

Reaxy-Rn

1882

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• External Descriptors: methyl ketone - aromatic ketone - pyrroles

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

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: soluble in water
• Boil Point(°C): 220°C
• Melt Point(°C): 88-91°C
• Molecular Weight: 109.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 109.053 Da
• Monoisotopic Mass: 109.053 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1072-83-9, the molecular formula is C6H7NO, and the molecular weight is 109.13 g/mol. InChIKey IGJQUJNPMOYEJY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.