4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid | CAS No. 201530-41-8

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

Basic Information

CAS Number

201530-41-8

Molecular Formula

C21H15N3O4

Molecular Weight

373.37 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

260-2620C

Boiling Point

651°C at 760 mmHg

C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O

InChI

InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

InChIKey

BOFQWVMAQOTZIW-UHFFFAOYSA-N

LogP

2.1124

pKa

pKa1 4.57, pKa2 8.71, pKa3 10.56 (Nick); Also reported in H2O/DMSO (CDMSO = 0.20) as pKa1 4.61, pKa2 10.12, pKa3 12.08 (Steinhauser)

Topological Polar Surface Area

98.74000000000001 Ų

Hydrogen Bond Donor/Acceptor

3 / 7

Complexity

540

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • FT-0665569
  • CHEBI:49005
  • MLS003915634
  • DEFERASIROX (MART.)
  • F0001-2380
  • ICL670A
  • 4-[3,5-Bis(2-hydroxyphenyl)-[1,2,4]triazol-1-yl]benzoic acid
  • Exjade
  • A814288
  • NS00000461
  • DEFERASIROX [HSDB]
  • Deferasirox, ICL670
  • BOFQWVMAQOTZIW-UHFFFAOYSA-N
  • DEFERASIROX [EMA EPAR]
  • DEFERASIROX (EP MONOGRAPH)
  • DEFERASIROX [USAN]
  • Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-
  • DEFERASIROX (USP-RS)
  • 4-((3E,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl)benzoic acid
  • MFCD09751362
  • Deferasirox Oral Granules
  • 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid
  • Deferasorox
  • DEFERASIROX [EP MONOGRAPH]
  • CHEMBL550348
  • Deferasiroxum
  • Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-
  • Deferasiroxum (INN-Latin)
  • 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid
  • Deferasirox [USAN:INN:JAN]
  • DEFERASIROX [USP-RS]

MDL Number

MFCD09951804

Customs Code

2933990090

FAQ

What is 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8)?

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) is a synthetic organic compound characterized by a benzoic acid group attached to a 1H-1,2,4-triazole ring, which is further substituted with two 2-hydroxyphenyl groups. It is known for its potential antioxidant and anti-inflammatory properties, making it a subject of interest in various scientific fields. The compound is typically used in research and development for its chemical versatility and biological activity.

What are the main uses of 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8)?

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) is primarily used in pharmaceutical research for its potential therapeutic applications, including as an antioxidant and anti-inflammatory agent. It also finds use in the development of UV-absorbing materials and as a building block in the synthesis of other organic compounds. Its unique structure makes it valuable in chemical and material sciences for functional group modification and advanced compound design.

Is 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) safe?

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) is generally considered safe when handled properly in controlled environments. However, as with many chemical compounds, it should be treated with caution, and appropriate safety measures such as wearing gloves, goggles, and a lab coat are recommended. It is important to follow safety standards and guidelines to ensure minimal exposure and protect health during its use in research or industrial applications.

How should 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) be stored?

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (CAS: 201530-41-8) should be stored in a cool, dry, and dark place to maintain its stability and prevent degradation. It is best kept in a sealed container away from moisture and light exposure. Proper storage conditions help preserve its chemical integrity, ensuring it remains effective for research or industrial use.

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