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162254348 molecular structure
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6-chloro-2-N-[(2H7)propan-2-yl]-1,3,5-triazine-2,4-diamine

ChemBase ID: 160213
Molecular Formular: C6H10ClN5
Molecular Mass: 187.6301
Monoisotopic Mass: 187.06247303
SMILES and InChIs

SMILES:
c1(nc(nc(n1)N)NC(C)C)Cl
Canonical SMILES:
CC(Nc1nc(N)nc(n1)Cl)C
InChI:
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
InChIKey:
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

Cite this record

CBID:160213 http://www.chembase.cn/molecule-160213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-N-[(2H7)propan-2-yl]-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
6-chloro-2-N-[(2H7)propan-2-yl]-1,3,5-triazine-2,4-diamine
Synonyms
Desethylatrazine-d7
2-Amino-4-(isopropyl-d7-amino)-6-chloro-triazine
PubChem SID
162254348
PubChem CID
46780290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611752 external link Add to cart
PubChem 46780290 external link
Data Source Data ID Price
TRC
A611752 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.58442  H Acceptors
H Donor LogD (pH = 5.5) 1.5358521 
LogD (pH = 7.4) 1.5390487  Log P 1.5390896 
Molar Refractivity 51.9738 cm3 Polarizability 17.545673 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Dimethylformamide expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Me expand Show data source
Apperance
White Solid expand Show data source
Melting Point
122-132°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - A611752 external link
Studies have shown compounds of this nature are of pharmacological interest. Also has been shown to inhibit the growth of plants.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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