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478199

Dimethyl 5-isocyanatoisophthalate

Name: Dimethyl 5-isocyanatoisophthalate
Brand: ALDRICH

98%

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About This Item

Linear Formula:

OCNC₆H₃(CO₂CH₃)₂

CAS Number:

46828-05-1

Molecular Weight:

235.19

UNSPSC Code:

12352100

PubChem Substance ID:

24871471

MDL number:

MFCD00037073

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Properties

assay

98%

mp

106-109 °C (lit.)

SMILES string

COC(=O)c1cc(cc(c1)C(=O)OC)N=C=O

InChI

1S/C11H9NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5H,1-2H3

InChI key

JHCYWIFFIHXGAG-UHFFFAOYSA-N

Description

General description

Dimethyl 5-isocyanatoisophthalate is an organic building block containing an isocyanate group.

Application

Dimethyl 5-isocyanatoisophthalate may be used as a starting material in the synthesis of dimethyl 5-(3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ureido)isophthalate, a potential 14-3-3 protein-protein interaction (PPI) inhibitor.

pictograms

GHS08,GHS07

signalword

Danger

hcodes

H302 + H312 + H332,H315,H317,H319,H334,H335

pcodes

P261 - P264 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Rational Approach Towards Designing Metallogels From a Urea-Functionalized Pyridyl Dicarboxylate: Anti-inflammatory, Anticancer, and Drug Delivery.

Koushik Sarkar et al.

Chemistry, an Asian journal, 14(1), 194-204 (2018-10-26)

A structural rationale was adopted to design a series of metallogels from a newly synthesized urea-functionalized dicarboxylate ligand, namely, 5-[3-(pyridin-3-yl)ureido]isophthalic acid (PUIA), that produces metallogels upon reaction with various metal salts (CuII , ZnII , CoII , CdII , and

Discovery of 14-3-3 Protein-Protein Interaction Inhibitors that Sensitize Multidrug-Resistant Cancer Cells to Doxorubicin and the Akt Inhibitor GSK690693.

Mori M, et al.

ChemMedChem, 9(5), 973-983 (2014)