cPTIO - Moligand™ , CAS No.145757-47-7

CAS: 145757-47-7 Cat. No.: C609591 PubChem CID: 2733503

GRADE & PURITY Moligand™

Synonyms

[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl | carboxy-ptio | 2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide | corboxy-PTIO | CHEBI:90702 | 1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carbox

Storage

Room temperature

Specifications

Synonyms

[2-(4-carboxyphenyl)-4, 4, 5, 5-tetramethyl-3-oxo-4, 5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl | carboxy-ptio | 2-(4-Carboxyphenyl)-4, 4, 5, 5-tetramethylimidazoline-1-oxyl-3-oxide | corboxy-PTIO | CHEBI:90702 | 1, 3-Dihydroxy-4, 4, 5, 5-tetramethyl-2-(4-carbox

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: OC(=O)c1ccc(cc1)C1=[N+]([O-])C(C(N1[O])(C)C)(C)C
• IUPAC Name: 2-4-carboxyphenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide
• InChIKey: KWNDLWPKCDMGTN-UHFFFAOYSA-N
• INCHI: 1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)
• Isomeric SMILES: CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C
• PubChem CID: 2733503

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Imidazolines Nitrones Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - 2-imidazoline - Nitrone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 277.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 277.119 Da
• Monoisotopic Mass: 277.119 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 423.000
• 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. Jialiang Liu, Wanli Zhang, Meijiao Hu, Yonggui Pan, Yueming Jiang, Zhengke Zhang, Guoxiang Jiang.  (2022)  Nitric oxide is involved in melatonin-induced cold tolerance in postharvest litchi fruit.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2022.112157]