Basic information
- Name:
Benzoic acid,4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-
- Superlist Name:
- Deferasirox
- CAS No.:
201530-41-8
- Molecular Structure:
![Molecular Structure of 201530-41-8 (Benzoic acid,4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-)](http://www.lookchem.com/300w/2010/0619/201530-41-8.jpg)
- Formula:
- C21H15N3O4
- Molecular Weight:
- 373.36
- Synonyms:
- 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoicacid;4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid;Exjade;ICL 670;ICL 670A;
- Density:
- 1.405 g/cm3
- Boiling Point:
- 672.123 °C at 760 mmHg
- Flash Point:
- 360.287 °C
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Specification
The IUPAC name of Benzoic acid,4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]- is 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid. With the CAS registry number 201530-41-8, it is also named as Deferasirox. The product's categories are Chelating Agent (iron); Aromatics Compounds; Aromatics; Chelating Agents & Ligands; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. It is white to off-white solid which is a rationally-designed oral iron chelator.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 517; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 856; (8)ACD/KOC (pH 7.4): 35; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.699; (13)Molar Refractivity: 102.604 cm3; (14)Molar Volume: 265.779 cm3; (15)Polarizability: 40.675×10-24 cm3; (16)Surface Tension: 60.846 dyne/cm; (17)Enthalpy of Vaporization: 103.723 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 23; (21)Exact Mass: 373.106256; (22)MonoIsotopic Mass: 373.106256; (23)Topological Polar Surface Area: 98.7; (24)Heavy Atom Count: 28; (25)Complexity: 912.
Preparation of Benzoic acid,4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-: It can be obtained by salicylic acid, salicylamide and 4-hydrazinobenzoic acid.
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Uses of Benzoic acid,4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-: It is mainly used to reduce chronic iron overload in patients who are receiving long-term blood transfusions for conditions such as beta-thalassemia and other chronic anemias.
People can use the following data to convert to the molecule structure.
1. SMILES:OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
2. InChI:InChI=1/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)
3. InChIKey:BOFQWVMAQOTZIW-UHFFFAOYAQ
