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

Synonymes

[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

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

Sourires canoniques

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)

Isomères 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Cibles associées (humaines)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 145757-47-7. InChIKey KWNDLWPKCDMGTN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.