SC79 - ≥98% , CAS No.305834-79-1

CAS: 305834-79-1 Cat. No.: S275934 Molecular Weight: 364.8 EC Number: 974-068-3 PubChem CID: 2810830

GRADE & PURITY ≥98%

Synonyms

2-Amino-6-chloro-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-aceticacidethylester

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

2-Amino-6-chloro-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-aceticacidethylester

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Akt activator. Binds to the pleckstrin homology domain. Suppress excitotoxicity-induced neuronal death. Shows neuroprotective effects in vivo . Blood-brain barrier permeable.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762202
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762202
• Canonical Smiles: CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)N
• IUPAC Name: ethyl 2-amino-6-chloro-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
• InChIKey: DXVKFBGVVRSOLI-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)N
• PubChem CID: 2810830
• Molecular Weight: 364.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Dicarboxylic acids and derivatives Benzenoids Aryl chlorides Vinylogous esters Vinylogous amides Enoate esters Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Vinylogous ester - Carboxylic acid ester - Ketene acetal or derivatives - Oxacycle - Carboxylic acid derivative - Carbonitrile - Nitrile - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 364.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 364.083 Da
• Monoisotopic Mass: 364.083 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 611.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Tian-Shuang Xia, Sheng-Yan Xu, Li-Yong Lai, Yi-Ping Jiang, Na-Ni Wang, Hai-Liang Xin.  (2024)  Bitter acids from Humulus lupulus L. alleviate D-galactose induced osteoblastic senescence and bone loss via regulating AKT/mTOR-mediated autophagy.  JOURNAL OF FOOD AND DRUG ANALYSIS,  32  (4): (506).  [PMID:39752859] [10.38212/2224-6614.3508]

2. Zhuang Cuicui, Zhang Ruoqing, Bai Jiangang, Zhang Xinying, Zhao Jinhui.  (2024)  Lycopene promoted M2 macrophage polarization via inhibition of NOTCH1-PI3K-mTOR-NF-κB-JMJD3-IRF4 pathway in response to Escherichia coli infection in J744A.1 cells.  ARCHIVES OF MICROBIOLOGY,  206  (6): (1-11).  [PMID:38713385] [10.1007/s00203-024-03971-z]