Fonadelpar - ≥98% , CAS No.515138-06-4

CAS: 515138-06-4 Cat. No.: F1287330 Molecular Weight: 504.5 PubChem CID: 9827461

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Purity

≥98%

Product Properties

• ALogP: 6.7

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1OCC(=O)O)ON=C2CCC3=C(N=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(C)C
• IUPAC Name: 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]acetic acid
• InChIKey: WWKYLBGQYALEDL-UHFFFAOYSA-N
• INCHI: 1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)
• Isomeric SMILES: CC1=CC2=C(C=C1OCC(=O)O)ON=C2CCC3=C(N=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(C)C
• Alternate CAS: 515138-06-4
• PubChem CID: 9827461
• Molecular Weight: 504.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzisoxazoles Phenol ethers 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Trifluoromethylbenzene - Benzisoxazole - 2,4,5-trisubstituted 1,3-thiazole - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Isoxazole - Thiazole - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

• Molecular Weight: 504.500 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 504.133 Da
• Monoisotopic Mass: 504.133 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 719.000
• 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