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2-Methyllamotrigine Methanesulfonate

CAT: 0572-TRC-M315350-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M315350-1MGSize:1 mg
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CAS Number
1152091-69-4
Synonyms
3,5-Diamino-6-(2,3-dichlorophenyl)-2-methyl-1,2,4-triazinium Methane Sulfonate
Hazard Statement
Harmful if swallowed
Smiles
CN1N=C(C(=NC1=N)N)c2cccc(Cl)c2Cl.CS(=O)(=O)O
Molecular Formula
C10 H9 Cl2 N5 . C H4 O3 S
Molecular Weight
366.22
InChI
InChI=1S/C10H9Cl2N5.CH4O3S/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12;1-5(2,3)4/h2-4H,1H3,(H3,13,14,15);1H3,(H,2,3,4)
Additionnal Information
IUPAC name: 6-(2,3-dichlorophenyl)-3-imino-2-methyl-1,2,4-triazin-5-amine;methanesulfonic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Methyllamotrigine Methanesulfonate
CAS Number1152091-69-4
PubChem CID139024778
IUPAC Name6-(2,3-dichlorophenyl)-3-imino-2-methyl-1,2,4-triazin-5-amine;methanesulfonic acid
Molecular FormulaC11H13Cl2N5O3S
Molecular Weight366.2
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity485
SMILES
CN1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N.CS(=O)(=O)O
InChI
InChI=1S/C10H9Cl2N5.CH4O3S/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12;1-5(2,3)4/h2-4H,1H3,(H3,13,14,15);1H3,(H,2,3,4)
InChIKey
FFIREEFHIDPSTQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyllamotrigine Methanesulfonate
CAS: 1152091-69-4
CID: 139024778
Formula: C11H13Cl2N5O3S
MW: 366.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass365.0116159
Monoisotopic Mass365.0116159
Topological Polar Surface Area141 Ų
Heavy Atom Count22
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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