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38943-76-9 molecular structure
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6-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine

ChemBase ID: 165515
Molecular Formular: C9H7Cl2N5
Molecular Mass: 256.09138
Monoisotopic Mass: 255.00785061
SMILES and InChIs

SMILES:
c1(ccc(c(c1)Cl)c1c(nc(nn1)N)N)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)c1nnc(nc1N)N
InChI:
InChI=1S/C9H7Cl2N5/c10-4-1-2-5(6(11)3-4)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
InChIKey:
HHXRWOXSGOMXJV-UHFFFAOYSA-N

Cite this record

CBID:165515 http://www.chembase.cn/molecule-165515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
IUPAC Traditional name
6-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Synonyms
6-(2,4-Dichlorophenyl)-1,2,4-triazine-3,5-diamine
3,5-Diamino-6-(2,4-dichlorophenyl)-1,2,4-triazine
3-Dechloro-4-chloro Lamotrigine
CAS Number
38943-76-9
PubChem SID
162259648
PubChem CID
18347897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D226300 external link Add to cart
PubChem 18347897 external link
Data Source Data ID Price
TRC
D226300 external link Add to cart Please log in.
Data Source Data ID
PubChem 18347897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.00286  H Acceptors
H Donor LogD (pH = 5.5) 1.3847454 
LogD (pH = 7.4) 1.9131327  Log P 1.9265221 
Molar Refractivity 66.6197 cm3 Polarizability 24.673683 Å3
Polar Surface Area 90.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
WHite Solid expand Show data source
Melting Point
230-232°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D226300 external link
A potential impurity of Lamotrigine (L173250).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rees, R., et al.: J. Med. Chem., 15, 859 (1972)
  • • McNamara, J., et al.: Nature, 399, A15 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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