Catalog No.:AA003QUK

4404-45-9 | Hexyl Isothiocyanate

Name: Name:Hexyl Isothiocyanate
Brand: AABLOCKS
SKU: AA003QUK
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Technical Information
Properties
Downstream Synthesis Route
Literature
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Technical Information
Properties
Downstream Synthesis Route
Literature

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;

Computed Properties

Complexity:

95.1

Covalently-Bonded Unit Count:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Rotatable Bond Count:

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

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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