Rovazolac - ≥99% , Liver X receptor agonist, CAS No.1454288-88-0, Liver X receptor agonist

CAS: 1454288-88-0 Cat. No.: R648127 Formula: C₂₁H₁₉F₃N₂O₄S Peso molecolare: 452.45 PubChem CID: 89792952

GRADE & PURITY ≥99%

Synonyms

ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate | (trifluoromethyl)-1H-pyrazol-1-yl}acetate | ALX-101

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Rovazolac (ALX-101) is a liver x receptor (LXR) modulator used in the study of immune system disorders and atopic dermatitis.

Specifications

Sinonimi

ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate | (trifluoromethyl)-1H-pyrazol-1-yl}acetate | ALX-101

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

AGONIST

Meccanismo d'azione

Liver X receptor agonist

Purezza

≥99%

Proprietà del prodotto

ALogP

4.1

Nomi e identificatori

Pubchem Sid

528766978

Sorrisi canonici

CCOC(=O)CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C

IUPAC Name

ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

InChIKey

ZUMNJDGBYXHASJ-UHFFFAOYSA-N

INCHI

1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

Isomeri SMILES

CCOC(=O)CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C

PubChem CID

89792952

Peso molecolare

452.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Biphenyls and derivatives Phenylpyrazoles Benzenesulfonyl compounds Sulfones Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Biphenyl - Phenylpyrazole - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Sulfonyl - Sulfone - Pyrazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Proprietà chimiche e fisiche

• Solubilità: Ethanol : 25 mg/mL (55.25 mM; Need ultrasonic)
• Peso molecolare: 452.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 452.102 Da
• Monoisotopic Mass: 452.102 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 717.000
• 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