L-Pinaverium bromide - 10mM in DMSO , CAS No.53251-94-8

CAS: 53251-94-8 Cat. No.: L424560 Peso molecular: 591.425 Número EC: 258-450-0

GRADE & PURITY 10mM in DMSO

Synonyms

LAT 1717; LAT-1717; LAT1717 | Pinaverium bromide [INN] | EINECS 258-450-0 | Bromuro de pinaverio | Dicetel | PINAVERIUMBROMIDE-D4 | 4-(2-Bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium bromide | A8707

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

LAT 1717; LAT-1717; LAT1717 | Pinaverium bromide [INN] | EINECS 258-450-0 | Bromuro de pinaverio | Dicetel | PINAVERIUMBROMIDE-D4 | 4-(2-Bromo-4, 5-dimethoxybenzyl)-4-(2-(2-(6, 6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium bromide | A8707

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]
• IUPAC Name: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium;bromide
• InChIKey: IKGXLCMLVINENI-UHFFFAOYSA-M
• INCHI: 1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1
• Isómeros SMILES: CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]
• Peso molecular: 591.425
• Reaxy-Rn: 4098476
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4098476&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Dimethoxybenzenes Phenylmethylamines Phenoxy compounds Anisoles Benzylamines Alkyl aryl ethers Aralkylamines Bromobenzenes Morpholines Aryl bromides Tetraalkylammonium salts Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic bromide salts Organic zwitterions Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic monoterpenoid - Bicyclic monoterpenoid - Pinane monoterpenoid - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Methoxybenzene - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Halobenzene - Bromobenzene - Alkyl aryl ether - Aralkylamine - Morpholine - Aryl bromide - Oxazinane - Aryl halide - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Oxacycle - Ether - Organoheterocyclic compound - Dialkyl ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Amine - Organooxygen compound - Organic zwitterion - Organic salt - Organic bromide salt - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic,Heat Sensitive
• Punto de fusión (°C): 161 °C
• Peso molecular: 591.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 591.138 Da
• Monoisotopic Mass: 589.14 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3