Xylenol Blue - ≥95%(HPLC) , CAS No.125-31-5

CAS: 125-31-5 Cat. No.: X111167 Peso molecular: 410.48 Beilstein Registry Number: 363132 Número EC: 204-736-5 PubChem CID: 67172

GRADE & PURITY ≥95%(HPLC)

Synonyms

X0026 | X-6800 | NCGC00091153-01 | starbld0016709 | XYLENOL BLUE, P- | 1,4-dimethyl-5-hydroxybenzenesulfonephthalein | XYLENOL BLUE [MI] | CAS-125-31-5 | Xylenol Blue | SCHEMBL62880 | X0016 | D92792 | Tox21_303062 | NCGC00256968-01 | p-Xylenesulfonephthal

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Xylenol Blue is a pH indicator dye with pH ranges of pH 1.2 (Red) - pH 2.8 (Yellow), and pH 8.0 (Yellow) - pH 9.6 (Blue).
A pH indicator dye

Application
Xylenol Blue is a dark brown powder and it belongs to the class of sulfonephthalein dyes. Xylenol Blue changes color from red (pH 1.2) to yellow (2.8) and yellow (8.0) to blue (9.6). It is widely used in food storage, drugs, determining bacterial growth, microbial assays and determining lipase.

Specifications

Sinónimos

X0026 | X-6800 | NCGC00091153-01 | starbld0016709 | XYLENOL BLUE, P- | 1, 4-dimethyl-5-hydroxybenzenesulfonephthalein | XYLENOL BLUE [MI] | CAS-125-31-5 | Xylenol Blue | SCHEMBL62880 | X0016 | D92792 | Tox21_303062 | NCGC00256968-01 | p-Xylenesulfonephthal

Especificaciones y pureza

≥95%(HPLC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488183905
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183905
• Sonrisas canónicas: CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C
• IUPAC Name: 4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,5-dimethylphenol
• InChIKey: MGUKYHHAGPFJMC-UHFFFAOYSA-N
• INCHI: 1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
• Isómeros SMILES: CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C
• WGK Alemania: 3
• PubChem CID: 67172
• Peso molecular: 410.48
• Beilstein: 363132
• Reaxy-Rn: 363132

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides p-Xylenols Benzoxathioles p-Xylenes Ortho cresols Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - P-xylenol - Xylenol - P-xylene - Xylene - M-cresol - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in alcohol and dilute alkali, slightly soluble in water
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 212°C
• Peso molecular: 410.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 410.119 Da
• Monoisotopic Mass: 410.119 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 671.000
• 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