Pyrrole-3-carboxylic acid - ≥95%(GC) , CAS No.931-03-3

CAS: 931-03-3 Cat. No.: P139452 Molecular Weight: 111.1 Beilstein Registry Number: 108642 EC Number: 635-094-8 PubChem CID: 101030

GRADE & PURITY ≥95%(GC)

Synonyms

FG-0412 | NCGC00015654-01 | Pyrrole-3-carboxylic acid, >=96% | Q27077241 | 1H-pyrrol-3-carbonsäure | AC-709 | Q27136569 | SCHEMBL153032 | 4-Hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylicacid | EN300-73588 | BBL100998 | 1H-p

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

application

Pyrrole-3-carboxylic acid is useful for the synthesis of cholecystokinin antagonists, benzopyran antihypertensives and azepinediones. It is utilized for the preparation of a poly(pyrrole-3-carboxylic acid) modified pencil graphite electrode and its usage in the determination of serotonin (SER) in blood serum and urine samples.

Specifications

Synonyms

FG-0412 | NCGC00015654-01 | Pyrrole-3-carboxylic acid, >=96% | Q27077241 | 1H-pyrrol-3-carbonsäure | AC-709 | Q27136569 | SCHEMBL153032 | 4-Hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1, 6-dihydro-3-pyridazinecarboxylicacid | EN300-73588 | BBL100998 | 1H-p

Specifications & Purity

≥95%(GC)

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488187230
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187230
• Canonical Smiles: C1=CNC=C1C(=O)O
• IUPAC Name: 1H-pyrrole-3-carboxylic acid
• InChIKey: DOYOPBSXEIZLRE-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
• Isomeric SMILES: C1=CNC=C1C(=O)O
• WGK Germany: 3
• PubChem CID: 101030
• Molecular Weight: 111.1
• Beilstein: 108642
• Reaxy-Rn: 108642

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids
• Alternative Parents: Substituted pyrroles Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group.
• External Descriptors: pyrrolecarboxylic acid

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: Soluble in water
• Melt Point(°C): 148°C(dec.)(lit.)
• Molecular Weight: 111.100 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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

References

1. Xueming Dang, Zhilian Song, Huimin Zhao.  (2020)  Signal amplified photoelectrochemical assay based on Polypyrrole/g-C3N4/WO3 inverse opal photonic crystals triple heterojunction assembled through sandwich-type recognition model.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2020.127888]

2. Ming Luo, Yuzhou Jiang, Jingbei Su, Zhuoyi Deng, Fangzhi Mou, Leilei Xu, Jianguo Guan.  (2019)  Surface Charge-Reversible Tubular Micromotors for Extraction of Nucleic Acids in Microsystems.  Chemistry-An Asian Journal,  14  (14): (2503-2511).  [PMID:30997736] [10.1002/asia.201900427]