Pyrrole-2-carboxaldehyde - ≥98% , CAS No.1003-29-8

CAS: 1003-29-8 Cat. No.: P123130 Molecular Weight: 95.1 Beilstein Registry Number: 105745 EC Number: 213-705-5

GRADE & PURITY ≥98%

Synonyms

BRD-K20608729-001-01-9 | Epitope ID:136032 | 2-carboxaldehyde-1H-pyrrole | AM20070639 | NSC 112885 | Pyrrol-2-carboxaldehyde | 2-pyrrole aldehyde | P1246 | BP-10720 | NSC112885 | NSC-112885 | Q27127003 | 1H-Pyrrole-2-carboxaldehyde,radical ion(1-) (9CI) |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BRD-K20608729-001-01-9 | Epitope ID:136032 | 2-carboxaldehyde-1H-pyrrole | AM20070639 | NSC 112885 | Pyrrol-2-carboxaldehyde | 2-pyrrole aldehyde | P1246 | BP-10720 | NSC112885 | NSC-112885 | Q27127003 | 1H-Pyrrole-2-carboxaldehyde, radical ion(1-) (9CI) |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752499
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752499
• Canonical Smiles: C1=CNC(=C1)C=O
• IUPAC Name: 1H-pyrrole-2-carbaldehyde
• InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
• Isomeric SMILES: C1=CNC(=C1)C=O
• WGK Germany: 3
• Molecular Weight: 95.1
• Beilstein: 105745
• Reaxy-Rn: 105745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105745&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - 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-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• External Descriptors: pyrroles - 1,3-thiazole-2-carbaldehyde

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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

Associated Targets(non-human)

Meloidogyne incognita (862 Activities)

Explore this target

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 chloroform, DMSO, and methanol. Insoluble in water.
• Sensitivity: Air sensitive，Heat sensitive
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 106℃(222°F)
• Boil Point(°C): 219°C
• Melt Point(°C): 43-46°C
• Molecular Weight: 95.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 95.0371 Da
• Monoisotopic Mass: 95.0371 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 72.500
• 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. Shichao Xu, Xiaojing Zeng, Songlin Dai, Jing Wang, Yuxiang Chen, Jie Song, Yunfei Shi, Xian Cheng, Shengliang Liao, Zhendong Zhao.  (2020)  Turpentine Derived Secondary Amines for Sustainable Crop Protection: Synthesis, Activity Evaluation and QSAR Study.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32975941] [10.1021/acs.jafc.0c01909]

2. Xing Shen, Yang Chen, Xiuxiu Liu, Xuejiao Qie, Zhongping Chai, Maomao Zeng.  (2024)  Effects and mechanisms of using “clean” smoke particles in the smoking process on the formation of β-carboline heterocyclic amines (β-CHAs) in smoked meat patties.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38870859] [10.1016/j.jhazmat.2024.134843]