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

CAS: 53251-94-8 Cat. No.: L424560 Molecular Weight: 591.425 EC Number: 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

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic,Heat Sensitive
• Melt Point(°C): 161 °C
• Molecular Weight: 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

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