SJ000291942 - ≥99% , CAS No.425613-09-8

CAS: 425613-09-8 Cat. No.: S412208 Fórmula: C₁₆H₁₅FN₂O₄ Peso molecular: 318.3 PubChem CID: 875819

GRADE & PURITY ≥99%

Synonyms

Acetamide | 2-(4-Ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

SJ000291942 is a canonicalbone morphogenetic proteins (BMP)signaling pathway activator.

Targets

BMP

Specifications

Sinónimos

Acetamide | 2-(4-Ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)-acetamide

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

SJ000291942 is a canonical bone morphogenetic proteins (BMP) signaling pathway activator.

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

≥99%

Propiedades del producto

• ALogP: 3.492
• Recuento HBD: 1
• Enlace rotable: 6

Nombres e identificadores

• Pubchem Sid: 504760301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760301
• Sonrisas canónicas: CCC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: 2-(4-ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
• InChIKey: YSZJLXPXVFGTNK-UHFFFAOYSA-N
• INCHI: 1S/C16H15FN2O4/c1-2-11-3-6-13(7-4-11)23-10-16(20)18-12-5-8-14(17)15(9-12)19(21)22/h3-9H,2,10H2,1H3,(H,18,20)
• Isómeros SMILES: CCC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
• PubChem CID: 875819
• Peso molecular: 318.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Phenoxy compounds Phenol ethers Nitroaromatic compounds N-arylamides Alkyl aryl ethers Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic zwitterions Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Phenoxy compound - Nitroaromatic compound - Phenol ether - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 64 mg/mL (201.06 mM); Ethanol: 12 mg/mL (37.7 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 64
• DMSO (mM) Solubilidad máxima: 201.068174677977
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 318.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 318.102 Da
• Monoisotopic Mass: 318.102 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 407.000
• 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