2-Bromo-4,5-dimethoxybenzoic Acid - ≥98% , CAS No.6286-46-0

CAS: 6286-46-0 Cat. No.: B124489 Peso molecular: 261.07 Número EC: 628-778-2

GRADE & PURITY ≥98%

Synonyms

InChI=1/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12 | AKOS005172037 | SY050291 | ?2-bromo-4,5-dimethoxybenzoic acid | EN300-225940 | PS-5175 | SCHEMBL307832 | 2-Bromo-4,5-dimethoxybenzoic acid # | AB01323658-02 | Benzoic acid, 2-brom

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

InChI=1/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H, 1-2H3, (H, 11, 12 | AKOS005172037 | SY050291 | ?2-bromo-4, 5-dimethoxybenzoic acid | EN300-225940 | PS-5175 | SCHEMBL307832 | 2-Bromo-4, 5-dimethoxybenzoic acid # | AB01323658-02 | Benzoic acid, 2-brom

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%

Nombres e identificadores

• Pubchem Sid: 504757920
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757920
• Sonrisas canónicas: COC1=C(C=C(C(=C1)C(=O)O)Br)OC
• IUPAC Name: 2-bromo-4,5-dimethoxybenzoic acid
• InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
• Isómeros SMILES: COC1=C(C=C(C(=C1)C(=O)O)Br)OC
• WGK Alemania: 3
• Peso molecular: 261.07
• Reaxy-Rn: 2105996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2105996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives 2-halobenzoic acids Halobenzoic acids Dimethoxybenzenes Benzoic acids 1-carboxy-2-haloaromatic compounds Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid - Benzoyl - Phenoxy compound - 1-carboxy-2-haloaromatic compound - Phenol ether - Methoxybenzene - Anisole - Bromobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Aryl bromide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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

Objetivos asociados (humanos)

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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 Methanol
• Punto de fusión (°C): 183.0-188.0°C
• Peso molecular: 261.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.968 Da
• Monoisotopic Mass: 259.968 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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