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Lamotrigine
CAS: 84057-84-1 | C9H7Cl2N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84057-84-1
Molecular Formula:
C9H7Cl2N5
Molecular Mass:
256.10 g/mol
Names and Synonyms:
Lamotrigine
1,2,4-Triazine-3,5-diamine, 6-(2,3-dichlorophenyl)-
6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine
Lamotrigine
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine
Lamictal
Lamotrigin
BW 430C
LTG
Lamictal XR
Lamidus
Lamitrin
3,5-Diamino-6-(2,3-dichlorophenyl)-as-triazine
Epilepax
Lamtox
Identifiers:
SMILES:
N=c1nnc(-c2cccc(Cl)c2Cl)c(N)[nH]1
InChI:
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
Key Properties
Melting Point
216-218 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.10 g/mol | CAS Common Chemistry |
| 256.09599999999995 g/mol | RDKit | |
| 255.00785058399998 g/mol | RDKit | |
| 256.096 g/mol | RDKit | |
| 256.09 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=C(C1Cl)C=2N=NC(=NC2N)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | Lamotrigine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.44 Ų | RDKit |
| 74.74 Ų | chempirical lib | |
| LogP | 1.8401699999999999 | RDKit |
| 1.8402 | RDKit | |
| 0.63 | chempirical lib | |
| Molar Refractivity | 62.1058 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C9H7Cl2N5
