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7287-19-6 molecular structure
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6-(methylsulfanyl)-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 157085
Molecular Formular: C10H19N5S
Molecular Mass: 241.35636
Monoisotopic Mass: 241.13611663
SMILES and InChIs

SMILES:
CC(C)Nc1nc(nc(n1)SC)NC(C)C
Canonical SMILES:
CSc1nc(NC(C)C)nc(n1)NC(C)C
InChI:
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
InChIKey:
AAEVYOVXGOFMJO-UHFFFAOYSA-N

Cite this record

CBID:157085 http://www.chembase.cn/molecule-157085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(methylsulfanyl)-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
selectin
Synonyms
Prometryn solution
2,4-Bis-(isopropylamino)-6-methylthio-1,3,5-triazine
Prometryn
扑草净 溶液
2,4-双-(异丙基氨基)-6-甲硫基-1,3,5-三嗪
扑草净
CAS Number
7287-19-6
EC Number
230-711-3
200-835-2
MDL Number
MFCD00055396
Beilstein Number
613575
PubChem SID
24869356
24899209
24872612
24869166
162251222
PubChem CID
4929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5997431  LogD (pH = 7.4) 3.0038846 
Log P 3.0126295  Molar Refractivity 73.8409 cm3
Polarizability 25.899729 Å3 Polar Surface Area 62.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.462771 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
RTECS
XY4390000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
20-50/53 expand Show data source
Safety Statements
16-36/37 expand Show data source
60-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H332-H400 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
P273 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C10H19N5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45636 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 31561 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45896 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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