OB-1 - ≥98%(HPLC) , CAS No.300803-69-4

CAS: 300803-69-4 Cat. No.: O288806 Molecular Weight: 407.38

GRADE & PURITY ≥98%(HPLC)

Synonyms

Ethyl 5-(1-methyl-4-nitro-1H-imidazol-5-yloxy)-2-phenylbenzofuran-3-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ethyl 5-(1-methyl-4-nitro-1H-imidazol-5-yloxy)-2-phenylbenzofuran-3-carboxylate

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Stomatin-like protein-3 (STOML3) oligomerization inhibitor. Reduces STOML3 cluster size in the plasma membrane. Decreases mechanically-induced Piezo1 but not ASIC3 current amplitudes in N2a cells and cultured mouse sensory neuronsin vitro. Subcutaneous ad

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC3=C(N=CN3C)[N+](=O)[O-])C4=CC=CC=C4
• IUPAC Name: ethyl 5-(3-methyl-5-nitroimidazol-4-yl)oxy-2-phenyl-1-benzofuran-3-carboxylate
• InChIKey: UJHGRDVYTTVJFD-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O6/c1-3-28-21(25)17-15-11-14(29-20-19(24(26)27)22-12-23(20)2)9-10-16(15)30-18(17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC3=C(N=CN3C)[N+](=O)[O-])C4=CC=CC=C4
• Molecular Weight: 407.38
• Reaxy-Rn: 33166535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33166535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Diarylethers Furoic acid esters Furan-3-carboxylic acid esters Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds Nitroimidazoles Benzene and substituted derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organic oxoazanium compounds Oxacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Diaryl ether - Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Nitroaromatic compound - Imidazolyl carboxylic acid derivative - Nitroimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Imidolactam - Azole - Furan - Imidazole - Heteroaromatic compound - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: Solvent:DMSO, Max Conc. mg/mL: 20.37, Max Conc. mM: 50
• Molecular Weight: 407.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 407.112 Da
• Monoisotopic Mass: 407.112 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 622.000
• 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