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2045-25-2 molecular structure
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4-(morpholin-4-yl)-1,3,5-triazin-2-amine

ChemBase ID: 60859
Molecular Formular: C7H11N5O
Molecular Mass: 181.19514
Monoisotopic Mass: 181.09636
SMILES and InChIs

SMILES:
c1(nc(ncn1)N)N1CCOCC1
Canonical SMILES:
Nc1ncnc(n1)N1CCOCC1
InChI:
InChI=1S/C7H11N5O/c8-6-9-5-10-7(11-6)12-1-3-13-4-2-12/h5H,1-4H2,(H2,8,9,10,11)
InChIKey:
QEJUSHCHCOTTPE-UHFFFAOYSA-N

Cite this record

CBID:60859 http://www.chembase.cn/molecule-60859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(morpholin-4-yl)-1,3,5-triazin-2-amine
IUPAC Traditional name
4-(morpholin-4-yl)-1,3,5-triazin-2-amine
Synonyms
4-(4-Morpholinyl)-1,3,5-triazin-2-amine
4-(4-morpholinyl)-1,3,5-triazin-2-amine
4-Morpholin-4-yl-1,3,5-triazin-2-amine
CAS Number
2045-25-2
MDL Number
MFCD00023307
PubChem SID
162026600
PubChem CID
97267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.823294  H Acceptors
H Donor LogD (pH = 5.5) 0.062513255 
LogD (pH = 7.4) 0.27048323  Log P 0.27392152 
Molar Refractivity 50.6171 cm3 Polarizability 17.33728 Å3
Polar Surface Area 77.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C7H11N5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00178 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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