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4404-45-9,MFCD00014445
Catalog No.:AA003QUK

4404-45-9 | Hexyl Isothiocyanate

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
97%
in stock  
$140.00   $98.00
- +
25g
97%
in stock  
$345.00   $242.00
- +
100g
97%
in stock  
$1,090.00   $763.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003QUK
Chemical Name:
Hexyl Isothiocyanate
CAS Number:
4404-45-9
Molecular Formula:
C7H13NS
Molecular Weight:
143.2498
MDL Number:
MFCD00014445
SMILES:
CCCCCCN=C=S
FEMA Number:
4422
Properties
Properties
 
BP:
205.9°C at 760 mmHg  
Storage:
Inert atmosphere;Room Temperature;  

Computed Properties
 
Complexity:
95.1  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
5  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
3.9  

Downstream Synthesis Route

[1]ChemischeBerichte,1883,vol.16,p.744

[2]CollectionofCzechoslovakChemicalCommunications,1959,vol.24,p.3678,3682

4404-45-9    2295-58-1   
N-Hexyl-2,4,6-trihydroxy-3-propionyl-thiobenzamide 

[1]AgriculturalandBiologicalChemistry,1987,vol.51,p.2607-2608

[1]Plech,Tomasz;Luszczki,JarogniewJ.;Wujec,Monika;Flieger,Jolanta;Pizon,Magdalena[EuropeanJournalofMedicinalChemistry,2013,vol.60,p.208-215]

[2]Plech,Tomasz;Wujec,Monika;Kosikowska,Urszula;Malm,Anna;Rajtar,Barbara;Polz-Dacewicz,Malgorzata[EuropeanJournalofMedicinalChemistry,2013,vol.60,p.128-134]

4404-45-9    66464-86-6   
5-(3-chlorobenzyl)-4-hexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 

[1]Plech,Tomasz;Kaproń,Barbara;Łuszczki,JarogniewJ.;Paneth,Agata;Siwek,Agata;Kołaczkowski,Marcin;Zołnierek,Maria;Nowak,Gabriel[EuropeanJournalofMedicinalChemistry,2014,vol.86,p.690-699]

4404-45-9    66464-86-6   
1-(3-chlorophenyl)acetyl-4-hexylthiosemicarbazide 

[1]Plech,Tomasz;Kaproń,Barbara;Łuszczki,JarogniewJ.;Paneth,Agata;Siwek,Agata;Kołaczkowski,Marcin;Zołnierek,Maria;Nowak,Gabriel[EuropeanJournalofMedicinalChemistry,2014,vol.86,p.690-699]

Literature

Title: Anti-nitric oxide production activity of isothiocyanates correlates with their polar surface area rather than their lipophilicity.

Journal: European journal of medicinal chemistry 20091201

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Tags:4404-45-9 Molecular Formula|4404-45-9 MDL|4404-45-9 SMILES|4404-45-9 Hexyl Isothiocyanate
Catalog No.: AA003QUK
4404-45-9,MFCD00014445
4404-45-9 | Hexyl Isothiocyanate
Pack Size： 5g
Purity： 97%
in stock
$140.00 $98.00
Pack Size： 25g
Purity： 97%
in stock
$345.00 $242.00
Pack Size： 100g
Purity： 97%
in stock
$1,090.00 $763.00
Quantity
- +
Add to Card
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bulk Quotation Request
Technical Information
Catalog Number: AA003QUK
Chemical Name: Hexyl Isothiocyanate
CAS Number: 4404-45-9
Molecular Formula: C7H13NS
Molecular Weight: 143.2498
MDL Number: MFCD00014445
SMILES: CCCCCCN=C=S
FEMA Number: 4422
Properties
BP: 205.9°C at 760 mmHg  
Storage: Inert atmosphere;Room Temperature;  
Complexity: 95.1  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 9  
Hydrogen Bond Acceptor Count: 2  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 5  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 3.9  
Downstream Synthesis Route
4404-45-9    21071-27-2 

[1]ChemischeBerichte,1883,vol.16,p.744

[2]CollectionofCzechoslovakChemicalCommunications,1959,vol.24,p.3678,3682

4404-45-9    2295-58-1   
N-Hexyl-2,4,6-trihydroxy-3-propionyl-thiobenzamide 

[1]AgriculturalandBiologicalChemistry,1987,vol.51,p.2607-2608

4404-45-9    1673-47-8    1427279-04-6 

[1]Plech,Tomasz;Luszczki,JarogniewJ.;Wujec,Monika;Flieger,Jolanta;Pizon,Magdalena[EuropeanJournalofMedicinalChemistry,2013,vol.60,p.208-215]

[2]Plech,Tomasz;Wujec,Monika;Kosikowska,Urszula;Malm,Anna;Rajtar,Barbara;Polz-Dacewicz,Malgorzata[EuropeanJournalofMedicinalChemistry,2013,vol.60,p.128-134]

4404-45-9    66464-86-6   
5-(3-chlorobenzyl)-4-hexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 

[1]Plech,Tomasz;Kaproń,Barbara;Łuszczki,JarogniewJ.;Paneth,Agata;Siwek,Agata;Kołaczkowski,Marcin;Zołnierek,Maria;Nowak,Gabriel[EuropeanJournalofMedicinalChemistry,2014,vol.86,p.690-699]

4404-45-9    66464-86-6   
1-(3-chlorophenyl)acetyl-4-hexylthiosemicarbazide 

[1]Plech,Tomasz;Kaproń,Barbara;Łuszczki,JarogniewJ.;Paneth,Agata;Siwek,Agata;Kołaczkowski,Marcin;Zołnierek,Maria;Nowak,Gabriel[EuropeanJournalofMedicinalChemistry,2014,vol.86,p.690-699]

Literature fold

Title: Anti-nitric oxide production activity of isothiocyanates correlates with their polar surface area rather than their lipophilicity.

Journal: European journal of medicinal chemistry20091201

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