2,5-Dihydro-4-methyl-2,5-dioxo-3-furanpropanoic Acid - ≥97%(T) , CAS No.487-66-1

CAS: 487-66-1 Cat. No.: D154464 Peso molecular: 184.15 Beilstein Registry Number: 18(5)8,532 Número EC: 679-873-0

GRADE & PURITY ≥97%(T)

Synonyms

3-Furanpropanoic acid, 2,5-dihydro-4-methyl-2,5-dioxo- | D3955 | AS-68989 | T70957 | 2-(2-Carboxyethyl)-3-methylmaleic | 3-(4-Methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid | 3-(4-Methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoicacid | SCHEMBL733215

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Furanpropanoic acid, 2, 5-dihydro-4-methyl-2, 5-dioxo- | D3955 | AS-68989 | T70957 | 2-(2-Carboxyethyl)-3-methylmaleic | 3-(4-Methyl-2, 5-dioxo-2, 5-dihydrofuran-3-yl)propanoic acid | 3-(4-Methyl-2, 5-dioxo-2, 5-dihydrofuran-3-yl)propanoicacid | SCHEMBL733215

Especificaciones y pureza

≥97%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(T)

Nombres e identificadores

• Pubchem Sid: 504766131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766131
• Sonrisas canónicas: CC1=C(C(=O)OC1=O)CCC(=O)O
• IUPAC Name: 3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
• InChIKey: FWBJLYXRIRBVQG-UHFFFAOYSA-N
• INCHI: 1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)
• Isómeros SMILES: CC1=C(C(=O)OC1=O)CCC(=O)O
• Peso molecular: 184.15
• Beilstein: 18(5)8,532
• Reaxy-Rn: 161962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=161962&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Butenolides Carboxylic acid anhydrides Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - 2-furanone - Dihydrofuran - Carboxylic acid anhydride - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Punto de fusión (°C): 99 °C
• Peso molecular: 184.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 184.037 Da
• Monoisotopic Mass: 184.037 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 312.000
• 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

Referencias

1. Ting Wang, Qiong Yin, Hao yang Huang, Zhenyu Wang, Haixing Song, Xiaoming Luo.  (2023)  Probiotic Escherichia coli Nissle 1917 propelled micro-robot with pH sensitivity for hypoxia targeted intestinal tumor therapy.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:36996630] [10.1016/j.colsurfb.2023.113277]

2. Ying Qian, Jiarong Mao, Xuejiao Leng, Ling Zhu, Xue Rui, Zhetong Jin, Houzhe Jiang, Heng Liu, Fengguang Zhang, Xiaolin Bi, Zhipeng Chen, Jingjing Wang.  (2022)  Co-delivery of proanthocyanidin and mitoxantrone induces synergistic immunogenic cell death to potentiate cancer immunotherapy.  Biomaterials Science,  10  (16): (4549-4560).  [PMID:35790120] [10.1039/D2BM00611A]