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329606

Isosafrol

Name: Isosafrol
Brand: ALDRICH

mixture of cis and trans

Synonym(s):

1,2-Methylenedioxy-4-propenylbenzene

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About This Item

Empirical Formula (Hill Notation):

C₁₀H₁₀O₂

CAS Number:

120-58-1

Molecular Weight:

162.19

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24859803

EC Number:

204-410-2

Beilstein/REAXYS Number:

82640

MDL number:

MFCD00005838

Form:

liquid

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Properties

form

liquid

refractive index

n20/D 1.573 (lit.)

bp

77-86 °C/3.5 mmHg (lit.)

density

1.12 g/mL at 25 °C (lit.)

SMILES string

C\C=C\c1ccc2OCOc2c1

InChI

1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

InChI key

VHVOLFRBFDOUSH-NSCUHMNNSA-N

Description

General description

Isosafrol is also referred as 1,2-methylenedioxy-4(1-propenyl)benzene. It is an important intermediate for the synthesis of drugs like L-DOPA. Peracid oxidation of isosafrole yields isomers of 2,4-dimethyl-3,5-bis(3,4-methylenedioxyphenyl)tetrahydrofuran. Encapsulated vanadyl compounds in Y-zeolite pores catalyzed isosafrol oxidation under microwave irradiation was reported.

Application

Isosafrol was used in preparation of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P or PMK).

pictograms

GHS07

signalword

Warning

hcodes

H302,H315

pcodes

P264 - P270 - P280 - P301 + P312 - P302 + P352 - P332 + P313

Hazard Classifications

Acute Tox. 4 Oral - Skin Irrit. 2

Storage Class

10 - Combustible liquids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

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

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Distinction of CYP1A1 and CYP1A2 activity by selective inhibition using fluvoxamine and isosafrole.

A Pastrakuljic et al.

Biochemical pharmacology, 53(4), 531-538 (1997-02-21)

Ethoxyresorufin O-deethylation (EROD) has been used as a specific probe for CYP1A1 and CYP1A2. Selective inhibition of one of these cytochromes P450 may differentiate their activity in human liver. Four inhibitors were chosen to examine the selective inhibition of EROD

Determination of synthesis route of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P) based on impurity profiles of MDMA.

M Swist et al.

Forensic science international, 149(2-3), 181-192 (2005-03-08)

In our study 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P or PMK) was prepared by two different routes, i.e. by oxidizing isosafrole in an acid medium and by 1-(3,4-methylenedioxyphenyl)-2-nitropropene reduction. The final product-MDP-2-P was subjected to GC/MS analysis. The intermediates and reaction by-products were identified

Catalytic isosafrol oxidation mediated by impregnated and encapsulated vanadyl-Y-zeolite under microwave irradiation.

Alvarez HM, et al.

Applied Catalysis A: General, 326(1), 82-88 (2007)

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Global Trade Item Number

SKU	GTIN
329606-25ML	04061837332289