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1173018-57-9 molecular structure
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diamino(2,4,6-13C3)-1,3,5-triazin-2-ol

ChemBase ID: 135764
Molecular Formular: C3H5N5O
Molecular Mass: 130.08266451
Monoisotopic Mass: 130.05947432
SMILES and InChIs

SMILES:
[13c]1(n[13c](n[13c](n1)O)N)N
Canonical SMILES:
N[13c]1n[13c](N)n[13c](n1)O
InChI:
InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/i1+1,2+1,3+1
InChIKey:
MASBWURJQFFLOO-VMIGTVKRSA-N

Cite this record

CBID:135764 http://www.chembase.cn/molecule-135764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diamino(2,4,6-13C3)-1,3,5-triazin-2-ol
IUPAC Traditional name
diamino(2,4,6-13C3)-1,3,5-triazin-2-ol
Synonyms
4,6-Diamino-2-hydroxy-1,3,5-triazine-13C3
Ammeline-13C3
4,6-二氨基-2-羟基-1,3,5-三嗪-13C3
三聚氰胺二酰胺-13C3
CAS Number
1173018-57-9
MDL Number
MFCD12546079
PubChem SID
162230037
PubChem CID
46780372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
709263 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.429901  H Acceptors
H Donor LogD (pH = 5.5) -0.07212503 
LogD (pH = 7.4) -0.06936252  Log P -0.069327146 
Molar Refractivity 33.7413 cm3 Polarizability 10.710262 Å3
Polar Surface Area 110.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 130.05 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C3H5N5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 709263 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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