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S9652

Sigma-Aldrich

Safrole

≥97%

Sinônimo(s):

4-Allyl-1,2-methylenedioxybenzene, 5-Allyl-1,3-benzodioxole

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About This Item

Fórmula empírica (Notação de Hill):
C10H10O2
Número CAS:
94-59-7
Peso molecular:
162.19
Beilstein:
136380
Número CE:
202-345-4
Número MDL:
MFCD00005841
Código UNSPSC:
12352200
ID de substância PubChem:
24899851
NACRES:
NA.25

pressão de vapor

1 mmHg ( 63.8 °C)

Ensaio

≥97%

cor

yellow

índice de refração

n20/D 1.537 (lit.)

pb

232-234 °C (lit.)

pf

11.2 °C (lit.)

densidade

1.095 g/mL at 25 °C (lit.)

aplicação(ões)

metabolomics
vitamins, nutraceuticals, and natural products

cadeia de caracteres SMILES

C=CCc1ccc2OCOc2c1

InChI

1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

chave InChI

ZMQAAUBTXCXRIC-UHFFFAOYSA-N

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Descrição geral

Safrole is used as a counter irritant and for treating parasitic infections.

Aplicação

Safrole has been used to investigate the role of aldehyde dehydrogenase 3A1 (ALDH3A1) in conferring cisplatin resistance to head and neck squamous cell carcinoma (HNSCC).

Ações bioquímicas/fisiológicas

Safrole is one of the vital food‐borne phytotoxins. It is present in various natural products such as spices including anise, basil, nutmeg and pepper. It exhibits cytotoxic effect in human tongue squamous carcinoma SCC‐4 cells by promoting apoptosis via mitochondria‐ and caspase‐dependent signal pathways.
Safrole is a naturally-occurring genotoxic compound found in Sassafras root and Areca (betel) quid. It is a hepatocarcinogen, and safrole-DNA adducts have also been seen in oral cancers of Areca users. Metabolites of safrole form adducts with DNA and induce chromasomal aberrations and sister chromatid exchanges.

Outras notas

Principal constituent of sassafras oil

Pictogramas

Health hazardExclamation mark
GHS08,GHS07

Palavra indicadora

Danger

Frases de perigo

H302,H315,H341,H350

Classificações de perigo

Acute Tox. 4 Oral - Carc. 1B - Muta. 2 - Skin Irrit. 2

Código de classe de armazenamento

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

Classe de risco de água (WGK)

WGK 3

Ponto de fulgor (°F)

212.0 °F - closed cup

Ponto de fulgor (°C)

100 °C - closed cup

Equipamento de proteção individual

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Certificados de análise (COA)

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Safrole induces cell death in human tongue squamous cancer SCC-4 cells through mitochondria-dependent caspase activation cascade apoptotic signaling pathways
FS Yu, et al.
Environmental Toxicology, 27(7), 433-444 (2012)
Targeting aldehyde dehydrogenase activity in head and neck squamous cell carcinoma with a novel small molecule inhibitor
Kim J, et al.
Oncotarget, 8(32), 52345-52345 (2017)
Chapter 3-Families of compounds that occur in essential oils
Essential Chemistry for Aromatherapy, 41-77 (2008)
Erryana Martati et al.
Toxicological sciences : an official journal of the Society of Toxicology, 128(2), 301-316 (2012-05-17)
A physiologically based biokinetic (PBBK) model for the alkenylbenzene safrole in humans was developed based on in vitro- and in silico-derived kinetic parameters. With the model obtained, the time- and dose-dependent formation of the proximate and ultimate carcinogenic metabolites, 1-hydroxysafrole
Naoki Shinohara et al.
ChemMedChem, 7(10), 1770-1773 (2012-04-11)
Chemical point mutation: Polytheonamide B is a naturally occurring polypeptide containing 48 amino acids. It both displays potent cytotoxicity and acts as a monovalent cation channel in vitro. Chemoselective methods to modify the 44th, N-, and C-terminal residues of the
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Protocolos

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US EPA Method 8270 (Appendix IX): GC Analysis of Semivolatiles on Equity®-5 (30 m x 0.25 mm I.D., 0.50 μm)

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