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38902-68-0 molecular structure
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6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

ChemBase ID: 48587
Molecular Formular: C7H12ClN5
Molecular Mass: 201.65668
Monoisotopic Mass: 201.07812309
SMILES and InChIs

SMILES:
c1(nc(nc(n1)Cl)N)N(CC)CC
Canonical SMILES:
CCN(c1nc(N)nc(n1)Cl)CC
InChI:
InChI=1S/C7H12ClN5/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H2,9,10,11,12)
InChIKey:
IKPKORYHXFIOSN-UHFFFAOYSA-N

Cite this record

CBID:48587 http://www.chembase.cn/molecule-48587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
trietazine-desethyl
Synonyms
6-Chloro-N~2~,N~2~-diethyl-1,3,5-triazine-2,4-diamine
CAS Number
38902-68-0
MDL Number
MFCD01632357
PubChem SID
162053350
PubChem CID
217409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 217409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.521531  H Acceptors
H Donor LogD (pH = 5.5) 2.1122596 
LogD (pH = 7.4) 2.114559  Log P 2.1145883 
Molar Refractivity 56.5384 cm3 Polarizability 19.368078 Å3
Polar Surface Area 67.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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