Pyrrole-1-propionic Acid - ≥97% , CAS No.89059-06-3

CAS: 89059-06-3 Cat. No.: D304839 Molecular Weight: 139.16 EC Number: 624-832-4

GRADE & PURITY ≥97%

Synonyms

1H-Pyrrole-1-propionic Acid | N-(2-Carboxyethyl)pyrrole | N-Pyrrolylpropanoic acid | 3-Pyrrolyl-1-yl-propionic acid

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

1H-Pyrrole-1-propionic Acid | N-(2-Carboxyethyl)pyrrole | N-Pyrrolylpropanoic acid | 3-Pyrrolyl-1-yl-propionic acid

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758373
• Canonical Smiles: C1=CN(C=C1)CCC(=O)O
• IUPAC Name: 3-pyrrol-1-ylpropanoic acid
• InChIKey: RZJWSGHNRLPGHP-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)
• Isomeric SMILES: C1=CN(C=C1)CCC(=O)O
• Molecular Weight: 139.16
• Reaxy-Rn: 114184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114184&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Substituted pyrroles
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
• 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

• Melt Point(°C): 59-64°C
• Molecular Weight: 139.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 119.000
• 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. Sizhen Wang, Zhiqiang Ma, Zhang Shi, Ying Huang, Tianheng Chen, Lei Hou, Tao Jiang, Feng Yang.  (2022)  Chidamide stacked in magnetic polypyrrole nano-composites counter thermotolerance and metastasis for visualized cancer photothermal therapy.  DRUG DELIVERY,      [PMID:35475384] [10.1080/10717544.2022.2068697]

2. Shengqu Liu, Yuehui Zhong, Xiaoling Zhang, Menghan Pi, Xiaoyu Wang, Ruijie Zhu, Wei Cui, Rong Ran.  (2022)  Highly Deformable, Conductive Double-Network Hydrogel Electrolytes for Durable and Flexible Supercapacitors.  ACS Applied Materials & Interfaces,      [PMID:35317550] [10.1021/acsami.2c00962]