Lamotrigine isethionate - ≥99%(HPLC) , CAS No.113170-86-8

CAS: 113170-86-8 Cat. No.: L287377 Molecular Weight: 382.22 EC Number: 692-444-2

GRADE & PURITY ≥99%(HPLC)

Synonyms

2-Hydroxyethane-1-sulfonic acid--6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (1/1) | 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine 2-hydroxyethanesulfonate | CJIDZLNMKONKAD-UHFFFAOYSA-N | HMS3268H20 | SCHEMBL7377892 | 6-(2,3-dichlorophenyl)-1,2,

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

2-Hydroxyethane-1-sulfonic acid--6-(2, 3-dichlorophenyl)-1, 2, 4-triazine-3, 5-diamine (1/1) | 6-(2, 3-Dichlorophenyl)-1, 2, 4-triazine-3, 5-diamine 2-hydroxyethanesulfonate | CJIDZLNMKONKAD-UHFFFAOYSA-N | HMS3268H20 | SCHEMBL7377892 | 6-(2, 3-dichlorophenyl)-1, 2,

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Water-soluble salt oflamotrigine. Displays anticonvulsant effects and inhibits glutamate release, possibly through inhibition of Na+, K+and Ca2+currents.

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O
• IUPAC Name: 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxyethanesulfonic acid
• InChIKey: CJIDZLNMKONKAD-UHFFFAOYSA-N
• INCHI: 1S/C9H7Cl2N5.C2H6O4S/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;3-1-2-7(4,5)6/h1-3H,(H4,12,13,14,16);3H,1-2H2,(H,4,5,6)
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O
• WGK Germany: 3
• Molecular Weight: 382.22
• Reaxy-Rn: 8596380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8596380&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aminotriazines Imidolactams Aryl chlorides 1,2,4-triazines Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Primary amines Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 1,2-dichlorobenzene - Aminotriazine - Aryl chloride - Aryl halide - 1,2,4-triazine - Imidolactam - Triazine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Azacycle - Organoheterocyclic compound - Primary amine - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 38.22, Max Conc. mM: 100 with gentle warming
• Molecular Weight: 382.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 381.007 Da
• Monoisotopic Mass: 381.007 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 359.000
• 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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