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82747-36-2

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82747-36-2 Usage

General Description

6,7-Dihydroxy-4-(trifluoromethyl)coumarin is a chemical compound with a coumarin core structure and a trifluoromethyl group attached to it. It is a synthetic derivative of coumarin, a natural compound found in various plants. The compound has two hydroxyl groups at positions 6 and 7 of the coumarin ring, giving it potential anticoagulant and antioxidant activities. The trifluoromethyl group enhances the compound's lipophilicity and may affect its pharmacokinetic properties. This chemical has potential applications in medicinal chemistry, particularly in the development of new pharmaceuticals with anticoagulant and antioxidant properties.

Check Digit Verification of cas no

The CAS Registry Mumber 82747-36-2 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 8,2,7,4 and 7 respectively; the second part has 2 digits, 3 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 82747-36:
(7*8)+(6*2)+(5*7)+(4*4)+(3*7)+(2*3)+(1*6)=152
152 % 10 = 2
So 82747-36-2 is a valid CAS Registry Number.
InChI:InChI=1/C10H5F3O4/c11-10(12,13)5-2-9(16)17-8-3-7(15)6(14)1-4(5)8/h1-3,14-15H

82747-36-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 6,7-dihydroxy-4-(trifluoromethyl)chromen-2-one

1.2 Other means of identification

Product number -
Other names 6,7-Dihydroxy-4-(trifluoromethyl)coumarin

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:82747-36-2 SDS

82747-36-2Downstream Products

82747-36-2Relevant articles and documents

Rational Design of Coumarin Derivatives as CK2 Inhibitors by Improving the Interaction with the Hinge Region

Zhang, Na,Chen, Wen-Juan,Zhou, Yue,Zhao, Hongtao,Zhong, Ru-Gang

, p. 15 - 18 (2016)

Design of novel coumarin derivatives as CK2 inhibitors were attempted by targeting the interaction with the hinge region. A set of substituents capable of forming a hydrogen bond or halogen bond with the hinge region were screened in silico, and trifluoromethyl emerges as a promising motif by forming favorable electrostatic interaction and a presumable halogen bond with the hinge region. As proof of concept, three trifluoromethyl derivatives of coumarin were synthesized and tested in vitro. The results indicated that replacement of methyl by trifluoromethyl leads to a modest 5-fold improvement in potency, with the most active compound being 0.4 μM. The newly designed compounds were further screened on one lung cancer cell line A549, showing low micromolar anti-proliferative activity.

Design, synthesis and biological evaluation of esculetin derivatives as anti-tumour agents

Wang,Xia,Yu, Yang,Lu, Jun-Xia,Zou, Li-Wei,Feng, Lei,Ge, Guang-Bo,Yang, Ling

, p. 53477 - 53483 (2015/06/30)

Esculetin, a naturally catecholic coumarin, possess multiple pharmacological activities including anti-tumour, anti-inflammatory and anti-oxidant. However, the extensive phase II metabolism and rapid elimination from the human body significantly hinder esculetin and its derivatives as drug leads/candidates. To improve both the metabolic stability and the anti-tumour activity of esculetin via rational modification, a series of C-4 and C-8 substituted derivatives were designed and synthesized by perchloric acid catalysed von Pechmann reaction and Mannich reaction, respectively. The in vitro metabolic half-life in human liver S9 and anti-tumour activities in A549 and B16 cell lines of the newly synthesized compounds were assayed. Of these compounds, 8-(pyrrolidin-1-ylmethyl)-4-trifluoromethyl esculetin 15 was the most potent candidate compound, with almost a 20-fold increase in antiproliferative activity and a 3-fold prolonged half-life in human liver S9 compared with the parent compound 1. In addition, the potential structure-activity relationship and structure-metabolic stability relationship were discussed. Notably, the introduction of a nitrogen containing group as a hydrogen bond acceptor at the C-8 position of esculetin can improve both the metabolic stability and anti-tumour activity. All of these findings are very helpful for the structural modification of esculetin and other bioactive phenolic compounds to improve their phase II metabolic stability and bioactivity synchronously.

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