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26259-45-0 molecular structure
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2-N-(butan-2-yl)-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

ChemBase ID: 158302
Molecular Formular: C10H19N5O
Molecular Mass: 225.29076
Monoisotopic Mass: 225.15896025
SMILES and InChIs

SMILES:
CCC(C)Nc1nc(nc(n1)OC)NCC
Canonical SMILES:
CCNc1nc(NC(CC)C)nc(n1)OC
InChI:
InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
InChIKey:
ZJMZZNVGNSWOOM-UHFFFAOYSA-N

Cite this record

CBID:158302 http://www.chembase.cn/molecule-158302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-(butan-2-yl)-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
secbumeton
Synonyms
Secbumeton
仲丁通
CAS Number
26259-45-0
EC Number
247-554-1
MDL Number
MFCD00078683
Beilstein Number
8981797
PubChem SID
162252438
24869203
PubChem CID
33443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45658 external link Add to cart Please log in.
Data Source Data ID
PubChem 33443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.358419  H Acceptors
H Donor LogD (pH = 5.5) 2.215508 
LogD (pH = 7.4) 2.3309925  Log P 2.3326883 
Molar Refractivity 67.6504 cm3 Polarizability 23.52616 Å3
Polar Surface Area 71.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XY4980000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H410 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C10H19N5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45658 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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