2-(1-{[(4-Fluorophenyl)carbamoyl]methyl}cyclohexyl)acetic acid - ≥98% , CAS No.748146-89-6

CAS: 748146-89-6 Cat. No.: W418465 Peso molecular: 293.33 PubChem CID: 2374064

GRADE & PURITY ≥98%

Synonyms

ZINC3257396 | AKOS008967164

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

CDK9 Inhibitors

Specifications

Sinónimos

ZINC3257396 | AKOS008967164

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

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.

Pureza

≥98%

Propiedades del producto

• ALogP: 2.912
• Recuento HBD: 1
• Enlace rotable: 5

Nombres e identificadores

• Pubchem Sid: 504760720
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760720
• Sonrisas canónicas: C1CCC(CC1)(CC(=O)NC2=CC=C(C=C2)F)CC(=O)O
• IUPAC Name: 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid
• InChIKey: NWYDUMKUVBYKQI-UHFFFAOYSA-N
• INCHI: 1S/C16H20FNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
• Isómeros SMILES: C1CCC(CC1)(CC(=O)NC2=CC=C(C=C2)F)CC(=O)O
• PubChem CID: 2374064
• Peso molecular: 293.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fluorobenzenes Fatty amides Aryl fluorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Fatty amide - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 293.330 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 293.143 Da
• Monoisotopic Mass: 293.143 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• 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