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38862-29-2 molecular structure
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4-amino-6-chloro-2,5-dihydro-1,3,5-triazin-2-one

ChemBase ID: 160174
Molecular Formular: C3H3ClN4O
Molecular Mass: 146.53512
Monoisotopic Mass: 145.99953842
SMILES and InChIs

SMILES:
n1c(=O)nc([nH]c1Cl)N
Canonical SMILES:
Nc1[nH]c(Cl)nc(=O)n1
InChI:
InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)
InChIKey:
GHCVXTFBVDVFGE-UHFFFAOYSA-N

Cite this record

CBID:160174 http://www.chembase.cn/molecule-160174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-6-chloro-2,5-dihydro-1,3,5-triazin-2-one
IUPAC Traditional name
4-amino-6-chloro-5H-1,3,5-triazin-2-one
Synonyms
4-Amino-6-chloro-1,3,5-triazin-2(1H)-one
2-Amino-4-chloro-6-hydroxy-s-triazine
NSC 269402
2-Amino-4-hydroxy-6-chloro-s-triazine
CAS Number
38862-29-2
PubChem SID
162254309
PubChem CID
430167

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A611220 external link Add to cart
PubChem 430167 external link
Data Source Data ID Price
TRC
A611220 external link Add to cart Please log in.
Data Source Data ID
PubChem 430167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0718184  H Acceptors
H Donor LogD (pH = 5.5) -0.4156263 
LogD (pH = 7.4) -0.8257605  Log P -0.40515637 
Molar Refractivity 30.6004 cm3 Polarizability 11.446344 Å3
Polar Surface Area 79.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dilute Sodium Hydroxde expand Show data source
Apperance
White Solid 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 - A611220 external link
An aromatic intermediate compound useful for the preparation of substituted melamine, ammelides, and ammelines.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hapeman, C., et al.: J. Agric. Food Chem., 43, 1383 (1995)
  • • Garcia-Montano, J., et al.: Environ. Sci. Technol., 42, 6663 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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