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6494-81-1 molecular structure
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6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine

ChemBase ID: 175517
Molecular Formular: C7H11ClN6O
Molecular Mass: 230.65484
Monoisotopic Mass: 230.06828668
SMILES and InChIs

SMILES:
c1(nc(nc(n1)N(CC)N=O)NCC)Cl
Canonical SMILES:
CCNc1nc(Cl)nc(n1)N(N=O)CC
InChI:
InChI=1S/C7H11ClN6O/c1-3-9-6-10-5(8)11-7(12-6)14(4-2)13-15/h3-4H2,1-2H3,(H,9,10,11,12)
InChIKey:
OKVLOVNSJIXWJD-UHFFFAOYSA-N

Cite this record

CBID:175517 http://www.chembase.cn/molecule-175517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine
Synonyms
6-Chloro-N2,N4-diethyl-N2-nitroso-1,3,5-triazine-2,4-diamine
N-Nitroso Simazine
CAS Number
6494-81-1
PubChem SID
164231427
PubChem CID
165503

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N546680 external link Add to cart
PubChem 165503 external link
Data Source Data ID Price
TRC
N546680 external link Add to cart Please log in.
Data Source Data ID
PubChem 165503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.4445505  H Acceptors
H Donor LogD (pH = 5.5) 2.031575 
LogD (pH = 7.4) 2.031575  Log P 2.031575 
Molar Refractivity 61.3733 cm3 Polarizability 20.528261 Å3
Polar Surface Area 83.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N546680 external link
A N-nitroso compound of the triazine pesticides Simazine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bakkan, G., et al.: J. Med. Chem., 43, 4534 (2000)
  • • Serra, J., et al.: Chem. Res. Toxicol., 14, 1535 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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