Netobimin - ≥95% , CAS No.88255-01-0

CAS: 88255-01-0 Cat. No.: N1071704 Numéro CE: 686-284-2 PubChem CID: 71449

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC
• IUPAC Name: 2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid
• InChIKey: WCBVUETZRWGIJQ-UHFFFAOYSA-N
• INCHI: 1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
• Isomères SMILES: CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC
• CAS alternatif: 88255-01-0
• PubChem CID: 71449
• Termes d'entrée MeSH: N-methoxycarbonyl-N'-(2-nitro-5-propylphenylthio)-N''-(2-ethylsulfonic acid)guanidine;netobimin;Sch 32481;tobatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Sulfonyls Alkanesulfonic acids Organosulfonic acids Methylcarbamates Guanidines Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Carboximidamides Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Methylcarbamate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carbamic acid ester - Alkanesulfonic acid - Guanidine - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Sulfenyl compound - Carboximidamide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propriétés chimiques et physiques

• Poids moléculaire: 420.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 420.077 Da
• Monoisotopic Mass: 420.077 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 630.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 88255-01-0. InChIKey WCBVUETZRWGIJQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.