Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether - Moligand™,≥95% , CAS No.227947-06-0

CAS: 227947-06-0 Cat. No.: B354349 Peso molecular: 394.89 Número EC: 634-997-4

GRADE & PURITY Moligand™, ≥95%

Synonyms

AC-29035 | E1380 | 1,2,3,4-Tetrahydroquinolin-4-ylamine | HY-100348 | AKOS030573303 | CCG-268596 | 3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol | A911113 | MFCD02683414 | DTXSID30400170 | A9PRH4DC8H | AS-77476 | EPI 00

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is a standard for determining toxic BADGE and derivatives in canned food.

EPI-001, a selective inhibitor of Androgen Receptor (AR), targets transactivation unit 5 (Tau-5) of the AR. EPI-001 can inhibit transactivation of the AR amino-terminal domain (NTD), with an IC50 of ~6 μM. EPI-001 is also a selective modulator of PPARγ. EPI-001 is active against castration-resistant prostate cancer.

Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is a derivative of bisphenol A glycol diglycidyl ether, and is also a widely present exogenous endocrine disruptor in canned food samples.

Specifications

Sinónimos

AC-29035 | E1380 | 1, 2, 3, 4-Tetrahydroquinolin-4-ylamine | HY-100348 | AKOS030573303 | CCG-268596 | 3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1, 2-diol | A911113 | MFCD02683414 | DTXSID30400170 | A9PRH4DC8H | AS-77476 | EPI 00

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504762879
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762879
• Sonrisas canónicas: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
• IUPAC Name: 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N
• INCHI: 1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3
• Isómeros SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
• WGK Alemania: 3
• Peso molecular: 394.89
• Reaxy-Rn: 14524492
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14524492&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols Chlorohydrins Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorohydrin - Secondary alcohol - Halohydrin - Ether - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: organochlorine compound - diether

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: heat sensitive
• Peso molecular: 394.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 394.155 Da
• Monoisotopic Mass: 394.155 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1