Pyrrole - Standard for GC, ≥99.7%(GC) , CAS No.109-97-7

CAS: 109-97-7 Cat. No.: P104877 Formula: C₄H₅N Molecular Weight: 67.09 Beilstein Registry Number: 1159 EC Number: 203-724-7

GRADE & PURITY Standard for GC, ≥99.7%(GC)

Synonyms

EINECS 203-724-7 | PYRROLE [HSDB] | PYRROLE [FHFI] | NSC62777 | NSC-62777 | Q-100054 | CHEBI:19203 | Pyrole | WLN: T5MJ | PYRROLE | pyrrole- | Imidole | PYRROLE [FCC] | PYRROLE-ND | FEMA 3386 | NSC 62777 | NCGC00357161-01 | Pyrrole, Reagent | Pyrrhol | 1-

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

EINECS 203-724-7 | PYRROLE [HSDB] | PYRROLE [FHFI] | NSC62777 | NSC-62777 | Q-100054 | CHEBI:19203 | Pyrole | WLN: T5MJ | PYRROLE | pyrrole- | Imidole | PYRROLE [FCC] | PYRROLE-ND | FEMA 3386 | NSC 62777 | NCGC00357161-01 | Pyrrole, Reagent | Pyrrhol | 1-

Specifications & Purity

Standard for GC, ≥99.7%(GC)

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.7%(GC)

Names and Identifiers

Pubchem Sid

528770731

Canonical Smiles

C1=CNC=C1

IUPAC Name

1H-pyrrole

InChIKey

KAESVJOAVNADME-UHFFFAOYSA-N

INCHI

1S/C4H5N/c1-2-4-5-3-1/h1-5H

Isomeric SMILES

C1=CNC=C1

WGK Germany

2

RTECS

UX9275000

UN Number

1992

Packing Group

III

Molecular Weight

67.09

Beilstein

1159

Reaxy-Rn

1159

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1159&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Pyrroles Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: a pyrrole

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)

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, soluble in ethanol, ether, benzene, acetone and other organic solvents.
• Sensitivity: Light sensitive.
• Refractive Index: 1.508
• Flash Point(°F): 96.8 °F - closed cup
• Flash Point(°C): 36°C
• Boil Point(°C): 131°C
• Melt Point(°C): -23°C
• Molecular Weight: 67.090 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 67.0422 Da
• Monoisotopic Mass: 67.0422 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 22.800
• 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