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Por objetivo / ruta / enfermedad
Por destino (DTO)
GPCR (no olfativo)
Subunidad 1 del receptor del ácido gamma-aminobutírico tipo B (GABBR1)
(3E)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid - Moligand™ , Allosteric modulator of GABA B receptor, CAS No.E608729, Allosteric modulator of GABA B receptor

(3E)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid - Moligand™ , Allosteric modulator of GABA B receptor, CAS No.E608729, Allosteric modulator of GABA B receptor

Name: (3E)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid - Moligand™ , Allosteric modulator of GABA B receptor, CAS No.E608729, Allosteric modulator of GABA B receptor
Brand: Aladdin Scientific
SKU: E608729
Availability: InStock

CAS: E608729 Cat. No.: E608729 PubChem CID: 86279004

COA

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GRADE & PURITY Moligand™ ?

Synonyms

compound 14

Storage

Room temperature

Specifications Nombres e identificadores Documentation Advanced Data Taxonomic Classification Estructura 3D Objetivos asociados (humanos) Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

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Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Sinónimos

compound 14

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of GABA B receptor

Nombres e identificadores

Sonrisas canónicas	OC(=O)C(=O)/C=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
IUPAC Name	(3E)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoic acid
InChIKey	XIQDGAUDNMVMCD-BQYQJAHWSA-N
INCHI	1S/C18H24O4/c1-17(2,3)12-9-11(7-8-14(19)16(21)22)10-13(15(12)20)18(4,5)6/h7-10,20H,1-6H3,(H,21,22)/b8-7+
Isómeros SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)C(=O)O
PubChem CID	86279004

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Clase Cinnamic acids and derivatives
    - Subclass Hydroxycinnamic acids and derivatives

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Clase	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxycinnamic acids and derivatives
Alternative Parents	Phenylpropanes Styrenes Phenols Alpha-keto acids and derivatives Enones Alpha-hydroxy ketones Acryloyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Hydroxycinnamic acid or derivatives - Phenylpropane - Styrene - Phenol - Alpha-keto acid - Benzenoid - Monocyclic benzene moiety - Keto acid - Acryloyl-group - Alpha-hydroxy ketone - Alpha,beta-unsaturated ketone - Enone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

KCTD8 Tbio BTB/POZ domain-containing protein KCTD8 (0 Activities)

Discover Target: KCTD8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABBR2 Tclin Gamma-aminobutyric acid type B receptor subunit 2 (0 Activities)

Discover Target: GABBR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABBR1 Tclin Gamma-aminobutyric acid type B receptor subunit 1 (0 Activities)

Discover Target: GABBR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCTD12 Tchem BTB/POZ domain-containing protein KCTD12 (0 Activities)

Discover Target: KCTD12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCTD16 Tbio BTB/POZ domain-containing protein KCTD16 (0 Activities)

Discover Target: KCTD16

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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

Objetivos asociados (no humanos)

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	304.400 g/mol
XLogP3	4.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	304.167 Da
Monoisotopic Mass	304.167 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	427.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Calculadoras de soluciones

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