Ozagrel sódico - ≥95% , CAS No.189224-26-8

CAS: 189224-26-8 Cat. No.: O182380 Peso molecular: 250.2 Número EC: 988-659-9 PubChem CID: 23663942

GRADE & PURITY ≥95%

Synonyms

A912378 | AC-15516 | AMY3367 | CCG-266963 | HMS3887A15 | XanbonS | Cataclot | sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate | BCP12393 | D01684 | sodium 3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoate | AS-12150 | Q27260625 | 2-Propenoic a

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

A912378 | AC-15516 | AMY3367 | CCG-266963 | HMS3887A15 | XanbonS | Cataclot | sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate | BCP12393 | D01684 | sodium 3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoate | AS-12150 | Q27260625 | 2-Propenoic a

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504769480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769480
• Sonrisas canónicas: C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)[O-].[Na+]
• IUPAC Name: sodium;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
• InChIKey: NCNYJCOBUTXCBR-IPZCTEOASA-M
• INCHI: 1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/p-1/b6-5+
• Isómeros SMILES: C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)[O-].[Na+]
• PubChem CID: 23663942
• Peso molecular: 250.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Organic alkali metal salt - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

• Peso molecular: 250.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 250.072 Da
• Monoisotopic Mass: 250.072 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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