4-Ethoxy-3-methoxybenzoic acid - ≥98% , CAS No.3535-30-6

CAS: 3535-30-6 Cat. No.: E183964 Formule: C₁₀H₁₂O₄ Poids moléculaire: 196.20 Numéro CE: 222-567-5

GRADE & PURITY ≥98%

Synonyms

E89403 | NSC243739 | NSC-243739 | p-Toluenesulfonic acid n-propyl ester | ETOBENZANID METABOLITE | MLS000098237 | UNII-4K4FR67MHE | BDBM38376 | LS-03762 | SCHEMBL566581 | 4K4FR67MHE | Benzoic acid, 4-ethoxy-3-methoxy- | FT-0683446 | 3-Methoxy-4-ethoxybenz

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

E89403 | NSC243739 | NSC-243739 | p-Toluenesulfonic acid n-propyl ester | ETOBENZANID METABOLITE | MLS000098237 | UNII-4K4FR67MHE | BDBM38376 | LS-03762 | SCHEMBL566581 | 4K4FR67MHE | Benzoic acid, 4-ethoxy-3-methoxy- | FT-0683446 | 3-Methoxy-4-ethoxybenz

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528759960
• Sourires canoniques: CCOC1=C(C=C(C=C1)C(=O)O)OC
• IUPAC Name: 4-ethoxy-3-methoxybenzoic acid
• InChIKey: LBYKODYNFRCBIR-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H,11,12)
• Isomères SMILES: CCOC1=C(C=C(C=C1)C(=O)O)OC
• Poids moléculaire: 196.20
• Reaxy-Rn: 2109791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2109791&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

Cibles associées (humaines)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

HepG2 (196354 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 196.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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

Références

1. Shuangqing Wang, Zhonggao Gao, Lei Liu, Mingxin Li, Along Zuo, Jianpeng Guo.  (2021)  Preparation, in vitro and in vivo evaluation of chitosan-sodium alginate-ethyl cellulose polyelectrolyte film as a novel buccal mucosal delivery vehicle.  EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,      [PMID:34856348] [10.1016/j.ejps.2021.106085]

2. Xie Ruirui, Liu Yanyan, Yang Peipei, Huang Lan, Zou Xun, Liu Jiamin, Ren Qingfan, Tao Jia, Zhao Peng.  (2020)  “French fries”-like luminescent metal organic frameworks for the fluorescence determination of cytochrome c released by apoptotic cells and screening of anticancer drug activity.  MICROCHIMICA ACTA,  187  (4): (1-9).  [PMID:32166378] [10.1007/s00604-020-4207-x]