CAS 592-95-0|(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene

Introduction：Basic information about CAS 592-95-0|(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. BiologicalActivity
3. Chemical & Physical Properties
4. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
5. Synonyms

Common Name	(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene
CAS Number	592-95-0	Molecular Weight	175.272
Density	1.2±0.1 g/cm3	Boiling Point	362.2±42.0 °C at 760 mmHg
Molecular Formula	C₆H₉NOS₂	Melting Point	/
MSDS	/	Flash Point	172.8±27.9 °C

Names

Name	Sulforaphene
Synonym	More Synonyms

BiologicalActivity

Description	Sulforaphene, isolated from radish seeds, exhibits an ED50 against velvetleaf seedlings approximately 2 x 10-4 M. Sulforaphene promotes cancer cells apoptosis and inhibits migration via inhibiting EGFR, p-ERK1/2, NF‐κB and other signals[1][2][3][4].
Related Catalog	Signaling Pathways >>Apoptosis >>ApoptosisResearch Areas >>CancerSignaling Pathways >>JAK/STAT Signaling >>EGFRSignaling Pathways >>Protein Tyrosine Kinase/RTK >>EGFRSignaling Pathways >>MAPK/ERK Pathway >>ERKSignaling Pathways >>Stem Cell/Wnt >>ERK
References	[1]. Kuang P, et al. Separation and purification of sulforaphene from radish seeds using macroporous resin and preparative high-performance liquid chromatography. Food Chem. 2013 Jan 15;136(2):342-7. [2]. Anita M. Brinker, et al. Herbicidal activity of sulforaphene from stock (Matthiola incana). Journal of Chemical Ecology. Vol. 19. No. 10, 1993. [3]. Mondal A, et al. Sulforaphene promotes Bax/Bcl2, MAPK-dependent human gastric cancer AGS cells apoptosis and inhibits migration via EGFR, p-ERK1/2 down-regulation. General Physiology and Biophysics, 27 Nov 2015, 35(1):25-34. [4]. Ren K, et al. Sulforaphene enhances radiosensitivity of hepatocellular carcinoma through suppression of the NF-κB pathway. J Biochem Mol Toxicol. 2017 Aug;31(8).

Description

Sulforaphene, isolated from radish seeds, exhibits an ED50 against velvetleaf seedlings approximately 2 x 10-4 M. Sulforaphene promotes cancer cells apoptosis and inhibits migration via inhibiting EGFR, p-ERK1/2, NF‐κB and other signals[1][2][3][4].

Related Catalog

Signaling Pathways >>Apoptosis >>ApoptosisResearch Areas >>CancerSignaling Pathways >>JAK/STAT Signaling >>EGFRSignaling Pathways >>Protein Tyrosine Kinase/RTK >>EGFRSignaling Pathways >>MAPK/ERK Pathway >>ERKSignaling Pathways >>Stem Cell/Wnt >>ERK

References

[1]. Kuang P, et al. Separation and purification of sulforaphene from radish seeds using macroporous resin and preparative high-performance liquid chromatography. Food Chem. 2013 Jan 15;136(2):342-7.

[2]. Anita M. Brinker, et al. Herbicidal activity of sulforaphene from stock (Matthiola incana). Journal of Chemical Ecology. Vol. 19. No. 10, 1993.

[3]. Mondal A, et al. Sulforaphene promotes Bax/Bcl2, MAPK-dependent human gastric cancer AGS cells apoptosis and inhibits migration via EGFR, p-ERK1/2 down-regulation. General Physiology and Biophysics, 27 Nov 2015, 35(1):25-34.

[4]. Ren K, et al. Sulforaphene enhances radiosensitivity of hepatocellular carcinoma through suppression of the NF-κB pathway. J Biochem Mol Toxicol. 2017 Aug;31(8).

Chemical & Physical Properties

Density	1.2±0.1 g/cm3
Boiling Point	362.2±42.0 °C at 760 mmHg
Molecular Formula	C₆H₉NOS₂
Molecular Weight	175.272
Flash Point	172.8±27.9 °C
Exact Mass	175.012558
PSA	80.73000
LogP	0.47
Vapour Pressure	0.0±0.8 mmHg at 25°C
Index of Refraction	1.567
InChIKey	QKGJFQMGPDVOQE-HWKANZROSA-N
SMILES	CS(=O)C=CCCN=C=S

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX8944000

CHEMICAL NAME :: Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester

CAS REGISTRY NUMBER :: 592-95-0

LAST UPDATED :: 199206

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C6-H9-N-O-S2

MOLECULAR WEIGHT :: 175.28

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 10 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: 85GDA2 "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980- Volume(issue)/page/year: 8(2),357,1982

Synonyms

4-isothiocyanato-1-(methylsulfinyl)-1-buten

S-SULFORAPHENE

(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene

SULFORAPHENE,L

4-methylsulfinyl-3-butenyl isothiocyanate

1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-, (1E)-

RAPHANIN

L-SULFORAPHENE

L-SULPHORAPHENE

4-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen)

SULFORAPHANE,DL-(SH)

sativin

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