7-Isopropil-1,4-dimetilazuleno-3-sulfonato de sodio - ≥98%(HPLC)(T) , CAS No.6223-35-4

CAS: 6223-35-4 Cat. No.: S160990 Peso molecular: 300.35 PubChem CID: 23669592

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

1-AZULENESULFONIC ACID, 3,8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1) | 3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt | Sodium guaiazulene sulfonate | Sodium 5-isopropyl-3,8-dimethylazulene-1-sulfonate | Sodium Gualenate [INN] | F

Storage

Almacenar a -20°C,cargado con argón

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

1-AZULENESULFONIC ACID, 3, 8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1) | 3, 8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt | Sodium guaiazulene sulfonate | Sodium 5-isopropyl-3, 8-dimethylazulene-1-sulfonate | Sodium Gualenate [INN] | F

Especificaciones y pureza

≥98%(HPLC)(T)

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C, cargado con argón

Enviado en

Hielera + almohadillas de hielo

Pureza

≥98%(HPLC)(T)

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
• InChIKey: GEYJUFBPCGDENK-UHFFFAOYSA-M
• INCHI: 1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1
• Isómeros SMILES: CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]
• RTECS: CO4826000
• PubChem CID: 23669592
• Peso molecular: 300.35
• Reaxy-Rn: 3797907

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Azulenes 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Azulene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organosulfur compound - Hydrocarbon derivative - Organic cation - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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

Objetivos asociados (humanos)

U2OS (164939 Activities)

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Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Punto de fusión (°C): 98°C(lit.)
• Peso molecular: 300.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 300.08 Da
• Monoisotopic Mass: 300.08 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• 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: 2

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