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7286-69-3 molecular structure
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2-N-(butan-2-yl)-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine

ChemBase ID: 157064
Molecular Formular: C9H16ClN5
Molecular Mass: 229.70984
Monoisotopic Mass: 229.10942322
SMILES and InChIs

SMILES:
CCC(C)Nc1nc(nc(n1)Cl)NCC
Canonical SMILES:
CCNc1nc(NC(CC)C)nc(n1)Cl
InChI:
InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey:
BZRUVKZGXNSXMB-UHFFFAOYSA-N

Cite this record

CBID:157064 http://www.chembase.cn/molecule-157064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-(butan-2-yl)-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
6-chloro-2-N-ethyl-4-N-(sec-butyl)-1,3,5-triazine-2,4-diamine
Synonyms
2-sec-Butylamino-4-chloro-6-ethylamino-1,3,5-triazine
Sebuthylazin
Sebuthylazin solution
2-仲丁氨基-4-氯-6-乙氨基-1,3,5-三嗪
另丁津
另丁津 溶液
CAS Number
7286-69-3
EC Number
200-835-2
230-710-8
MDL Number
MFCD00145272
Beilstein Number
650331
PubChem SID
162251201
24862852
PubChem CID
23712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.399408  H Acceptors
H Donor LogD (pH = 5.5) 2.717975 
LogD (pH = 7.4) 2.7200968  Log P 2.720124 
Molar Refractivity 66.7398 cm3 Polarizability 23.023012 Å3
Polar Surface Area 62.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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
XY4520000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
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
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C9H16ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31261 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45901 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
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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