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118-70-7 molecular structure
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pyrimidine-4,5,6-triamine

ChemBase ID: 72215
Molecular Formular: C4H7N5
Molecular Mass: 125.13188
Monoisotopic Mass: 125.07014525
SMILES and InChIs

SMILES:
c1(c(ncnc1N)N)N
Canonical SMILES:
Nc1c(N)ncnc1N
InChI:
InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)
InChIKey:
MPNBXFXEMHPGTK-UHFFFAOYSA-N

Cite this record

CBID:72215 http://www.chembase.cn/molecule-72215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-4,5,6-triamine
IUPAC Traditional name
pyrimidine-4,5,6-triamine
Synonyms
Pyrimidine-4,5,6-triamine
4,5,6-Pyrimidinetriamine sulfate hydrate
4,5,6-Triaminopyrimidine sulfate hydrate
4,5,6-三氨基嘧啶硫酸盐 水合物
CAS Number
118-70-7
6640-23-9
207742-76-5
EC Number
256-446-3
MDL Number
MFCD00023271
MFCD00012789
PubChem SID
162037326
PubChem CID
67049

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.053987  LogD (pH = 7.4) -1.7646672 
Log P -1.2481273  Molar Refractivity 37.4505 cm3
Polarizability 12.001822 Å3 Polar Surface Area 103.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98+% (dry wt.), water <8% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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