NCS-382， Sal de sodio - ≥98%(HPLC) , CAS No.131733-92-1

CAS: 131733-92-1 Cat. No.: N137453 Peso molecular: 240.23

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID301017108 | FT-0672661 | Ncs 382 | Sodio;2-(5-hidroxi-5,7,8,9-tetrahidrobenzo[7]annulen-6-ilideno)acetato | 2-(5-hidroxi-5,7,8,9-tetrahidro-6H-benzo[7]annulen-6-ilideno)acetato de sodio | HMS3373C15 | 2-(5-hidroxi-8,9-dihidro-5H-benzo[7]annulen-) de

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID301017108 | FT-0672661 | Ncs 382 | Sodio;2-(5-hidroxi-5, 7, 8, 9-tetrahidrobenzo[7]annulen-6-ilideno)acetato | 2-(5-hidroxi-5, 7, 8, 9-tetrahidro-6H-benzo[7]annulen-6-ilideno)acetato de sodio | HMS3373C15 | 2-(5-hidroxi-8, 9-dihidro-5H-benzo[7]annulen-) de

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488194479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194479
• Sonrisas canónicas: C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]
• IUPAC Name: sodium;2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate
• InChIKey: BTWDZCORIHHOPO-UHFFFAOYSA-M
• INCHI: 1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1
• Isómeros SMILES: C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]
• Peso molecular: 240.23
• Reaxy-Rn: 8398334
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8398334&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzenoid - Carboxylic acid salt - Secondary alcohol - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic sodium salt - Organic salt - Organic oxygen compound - Organic zwitterion - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 141-143℃
• Peso molecular: 240.230 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 240.076 Da
• Monoisotopic Mass: 240.076 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3