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37640-57-6 molecular structure
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1,3,5-triazinane-2,4,6-trione; 1,3,5-triazine-2,4,6-triamine

ChemBase ID: 128242
Molecular Formular: C6H9N9O3
Molecular Mass: 255.19416
Monoisotopic Mass: 255.08283519
SMILES and InChIs

SMILES:
n1c(N)nc(N)nc1N.[nH]1c(=O)[nH]c(=O)[nH]c1=O
Canonical SMILES:
Nc1nc(N)nc(n1)N.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChI:
InChI=1S/C3H6N6.C3H3N3O3/c4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h(H6,4,5,6,7,8,9);(H3,4,5,6,7,8,9)
InChIKey:
ZQKXQUJXLSSJCH-UHFFFAOYSA-N

Cite this record

CBID:128242 http://www.chembase.cn/molecule-128242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triazinane-2,4,6-trione; 1,3,5-triazine-2,4,6-triamine
IUPAC Traditional name
isocyanuric acid; melamine
Synonyms
Melamine-cyanuric acid compound
melamine-cyanuric acid adducd
melamine cyanuratd
melamine isocyanurate
Melamine cyanurate
CAS Number
37640-57-6
PubChem SID
162222551
PubChem CID
93198
MeSH Name
melamine+cyanurate
Wikipedia Title
Melamine_cyanurate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.715591  H Acceptors
H Donor LogD (pH = 5.5) -2.521429 
LogD (pH = 7.4) -1.7199275  Log P -0.59468776 
Molar Refractivity 36.4608 cm3 Polarizability 11.179959 Å3
Polar Surface Area 116.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
none in water expand Show data source
Safety Statements
R expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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