Naproxcinod - Moligand™, ≥97% , Cyclooxygenase inhibitor, CAS No.163133-43-5, Cyclooxygenase inhibitor

CAS: 163133-43-5 Cat. No.: N612160 Formule: C₁₈H₂₁NO₆ Poids moléculaire: 347.37 Numéro CE: 864-298-1 PubChem CID: 9884642

GRADE & PURITY Moligand™, ≥97%

Synonyms

ME-0138 | Naproxcinod [USAN:INN] | (S)-2-(6-Methoxy-2-naphtyl) propionic acid 4-nitrooxybutyl ester | 4-(nitrooxy)butyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate | DTXSID20167523 | AC-23946 | AKOS015994779 | Naproxen nitroxybutyl ester | 2-Naphthaleneace

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

ME-0138 | Naproxcinod [USAN:INN] | (S)-2-(6-Methoxy-2-naphtyl) propionic acid 4-nitrooxybutyl ester | 4-(nitrooxy)butyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate | DTXSID20167523 | AC-23946 | AKOS015994779 | Naproxen nitroxybutyl ester | 2-Naphthaleneace

Spécifications et pureté

Moligand™, ≥97%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Cyclooxygenase inhibitor

Pureté

≥97%

Propriétés du produit

• ALogP: 4.1

Noms et identifiants

• Pubchem Sid: 528775532
• Sourires canoniques: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
• IUPAC Name: 4-nitrooxybutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• InChIKey: AKFJWRDCWYYTIG-ZDUSSCGKSA-N
• INCHI: 1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
• Isomères SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
• PubChem CID: 9884642
• Poids moléculaire: 347.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Anisoles Alkyl aryl ethers Alkyl nitrates Organic nitro compounds Organic nitric acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Anisole - Alkyl aryl ether - Organic nitrate - Alkyl nitrate - Carboxylic acid ester - Organic nitric acid or derivatives - Organic nitro compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: carboxylic ester - methoxynaphthalene - nitrate ester

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 347.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 347.137 Da
• Monoisotopic Mass: 347.137 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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