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6-[dichloro(2H3)phenyl](3,5,6-13C3)-1,2,4-triazine-3,5-diamine
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ChemBase ID:
172185
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Molecular Formular:
C9H7Cl2N5
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Molecular Mass:
259.06934451
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Monoisotopic Mass:
258.01791512
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SMILES and InChIs
SMILES:
c1ccc(c(c1Cl)Cl)[13c]1[13c](n[13c](nn1)N)N
Canonical SMILES:
N[13c]1nn[13c]([13c](n1)N)c1cccc(c1Cl)Cl
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)/i7+1,8+1,9+1
InChIKey:
PYZRQGJRPPTADH-ULEDQSHZSA-N
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Cite this record
CBID:172185 http://www.chembase.cn/molecule-172185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[dichloro(2H3)phenyl](3,5,6-13C3)-1,2,4-triazine-3,5-diamine
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IUPAC Traditional name
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6-[dichloro(2H3)phenyl](3,5,6-13C3)-1,2,4-triazine-3,5-diamine
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Synonyms
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6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine-13C3,d3
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3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine-13C3,d3
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BW 430C-13C3,d3
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LTG-13C3,d3
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Lamictal-13C3,d3
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Lamictal XR-13C3,d3
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Lamotrigin-13C3,d3
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Lamotrigine-13C3,d3, Major
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.979241
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.4001383
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LogD (pH = 7.4)
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1.9137787
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Log P
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1.9265221
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Molar Refractivity
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66.6197 cm3
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Polarizability
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24.706623 Å3
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Polar Surface Area
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90.71 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
L173253
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An isotopically labelled Lamotrigine (L173250), an anticonvulsant. Inhibits glutamate release, possible through inhibition of Sodium, Potassium and Calcium currents. Used in treatment of bipolar depression. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Miller, A.A., et al.: Epilepsia, 27, 483 (1986)
- • Grunze, et al.: Neuropsychobiology, 38, 131 (1986)
- • Calabrese, J.R., et al.: J. Clin. Psychiatry, 60, 79 (1986)
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PATENTS
PATENTS
PubChem Patent
Google Patent