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Lamotrigine 3,3-Dimer

CAT: 0572-TRC-L173275-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L173275-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1797983-48-2
Synonyms
N3-[[[5-Amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Nc1nc(NCNc2nnc(c(N)n2)c3cccc(Cl)c3Cl)nnc1c4cccc(Cl)c4Cl
Molecular Formula
C19 H14 Cl4 N10
Molecular Weight
524.19
InChI
InChI=1S/C19H14Cl4N10/c20-10-5-1-3-8(12(10)22)14-16(24)28-18(32-30-14)26-7-27-19-29-17(25)15(31-33-19)9-4-2-6-11(21)13(9)23/h1-6H,7H2,(H3,24,26,28,32)(H3,25,27,29,33)
Additionnal Information
IUPAC name: 3-N-[[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Lamotrigine 3,3-Dimer
CAS Number1797983-48-2
PubChem CID125277334
IUPAC Name3-N-[[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Molecular FormulaC19H14Cl4N10
Molecular Weight524.2
XLogP4
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity573
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)NCNC3=NC(=C(N=N3)C4=C(C(=CC=C4)Cl)Cl)N)N
InChI
InChI=1S/C19H14Cl4N10/c20-10-5-1-3-8(12(10)22)14-16(24)28-18(32-30-14)26-7-27-19-29-17(25)15(31-33-19)9-4-2-6-11(21)13(9)23/h1-6H,7H2,(H3,24,26,28,32)(H3,25,27,29,33)
InChIKey
CYUQLZBLSXKYCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lamotrigine 3,3-Dimer
CAS: 1797983-48-2
CID: 125277334
Formula: C19H14Cl4N10
MW: 524.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.2
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass524.012751
Monoisotopic Mass522.015701
Topological Polar Surface Area153 Ų
Heavy Atom Count33
Formal Charge0
Complexity573
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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