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37019-18-4 molecular structure
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2-N-(butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine

ChemBase ID: 158480
Molecular Formular: C7H12ClN5
Molecular Mass: 201.65668
Monoisotopic Mass: 201.07812309
SMILES and InChIs

SMILES:
CCC(C)Nc1nc(nc(n1)Cl)N
Canonical SMILES:
CCC(Nc1nc(N)nc(n1)Cl)C
InChI:
InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)
InChIKey:
VMYDDULRGBGGBN-UHFFFAOYSA-N

Cite this record

CBID:158480 http://www.chembase.cn/molecule-158480.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-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
sebuthylazine-desethyl
Synonyms
Desethylsebutylazine
Sebuthylazin-desethyl
去乙基另丁津
另丁津-去乙基
CAS Number
37019-18-4
MDL Number
MFCD00144059
Beilstein Number
783753
PubChem SID
24862479
162252616
PubChem CID
5018112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36511 external link Add to cart Please log in.
Data Source Data ID
PubChem 5018112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.488593  H Acceptors
H Donor LogD (pH = 5.5) 2.0583937 
LogD (pH = 7.4) 2.0615714  Log P 2.061612 
Molar Refractivity 56.4978 cm3 Polarizability 19.368275 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C7H12ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36511 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

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