ebaresdax - Moligand™, ≥98% , CAS No.1334471-39-4

CAS: 1334471-39-4 Cat. No.: E610051 Peso molecular: 266.32 PubChem CID: 53362112

GRADE & PURITY Moligand™, ≥98%

Synonyms

V69IJ95J08 | (4R)-2-[(2-hydroxphenyl)amino]-5,5-dimethyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid | UNII-V69IJ95J08 | (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid | Ebaresdax [USAN] | compound 1 [WO2020159643A1] | 4-Thiazolec

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Ebaresdax (ACP-044) can inhibit peroxynitrite oxidation derived by SIN-1 and peroxynitrite mediated Cytotoxicity with IC50s of 3.7±0.80 and 0.13±0.02 uM, respectively

Specifications

Sinónimos

V69IJ95J08 | (4R)-2-[(2-hydroxphenyl)amino]-5, 5-dimethyl-4, 5-dihydro-1, 3-thiazole-4-carboxylic acid | UNII-V69IJ95J08 | (4R)-2-(2-hydroxyanilino)-5, 5-dimethyl-4H-1, 3-thiazole-4-carboxylic acid | Ebaresdax [USAN] | compound 1 [WO2020159643A1] | 4-Thiazolec

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1([C@H](N=C(S1)Nc1ccccc1O)C(=O)O)C
• IUPAC Name: (4R)-2-(2-hydroxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
• InChIKey: OASISJWJIHWVKX-SECBINFHSA-N
• INCHI: 1S/C12H14N2O3S/c1-12(2)9(10(16)17)14-11(18-12)13-7-5-3-4-6-8(7)15/h3-6,9,15H,1-2H3,(H,13,14)(H,16,17)/t9-/m1/s1
• Isómeros SMILES: CC1([C@H](N=C(S1)NC2=CC=CC=C2O)C(=O)O)C
• PubChem CID: 53362112
• Peso molecular: 266.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: o-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiazolines Isothioureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - O-aminophenol - Aminophenol - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Meta-thiazoline - Isothiourea - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive；Hygroscopic
• Peso molecular: 266.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 266.073 Da
• Monoisotopic Mass: 266.073 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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