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TTP488

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Identification
Molecular formula
C20H12F3N3O3S
CAS number
865759-25-7
IUPAC name
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
State
State

This compound is typically a solid at room temperature, characterized by its stable crystalline form.

Melting point (Celsius)
250.00
Melting point (Kelvin)
523.15
Boiling point (Celsius)
572.00
Boiling point (Kelvin)
845.15
General information
Molecular weight
435.39g/mol
Molar mass
435.3900g/mol
Density
1.5400g/cm3
Appearence

The compound is typically a crystalline solid, often appearing as a white to off-white powder. Its crystalline structure can vary depending on the method of synthesis and purity.

Comment on solubility

Solubility Profile of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

The solubility of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid (C20H12F3N3O3S) can be influenced by various factors due to its complex structure. Here are some key points to consider:

  • Polarity: The presence of functional groups such as carboxylic acid (-COOH) and the trifluoromethyl group (-CF3) suggests that the compound may exhibit polar characteristics, which can enhance solubility in polar solvents like water.
  • Hydrogen Bonding: The ability of the carboxylic acid group to participate in hydrogen bonding can further promote solubility by allowing the molecule to interact favorably with solvent molecules.
  • Solvent Compatibility: This compound may show good solubility in the following solvents:
    • Dimethyl sulfoxide (DMSO)
    • Dimethylformamide (DMF)
    • Water (to a lesser extent, depending on conditions)
  • Temperature Dependence: As with many compounds, solubility may increase with temperature, which can be critical for practical applications.

In summary, while 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid can be expected to show moderate solubility in polar solvents due to its structural features, specific solubility data should be determined experimentally for accurate applications.

Interesting facts

Interesting Facts about 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

This compound presents a fascinating structure and applications in the realm of chemistry and pharmaceuticals. Here are some notable points:

  • Complex Structure: The compound features a unique molecular architecture comprising multiple functional groups. The presence of a trifluoromethyl group enhances its biological activity and stability.
  • Biological Relevance: Compounds with benzothiazole moieties are of great interest due to their diverse biological activities. This particular structure may exhibit potential as a pharmaceutical agent, contributing to drug discovery efforts.
  • Phthalazin Derivative: Phthalazin derivatives are known for various pharmacological properties, including anticancer and anti-inflammatory activities, making this compound a candidate for further research in medicinal chemistry.
  • Fluorinated Compounds: The incorporation of fluorine in organic molecules often improves their biological efficacy. Researchers are keen to explore these features to develop therapeutic agents.
  • Environmentally Friendly Chemistry: The synthesis of such compounds emphasizes the shift towards developing eco-friendly methods in chemical manufacturing, reducing solvent use and waste generation.

As research continues, compounds like 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid could lead to breakthroughs in effective treatments for various health conditions. The exploration of their mechanisms of action can unveil new pathways in drug development.

In the words of a renowned chemist, "Every compound has a story, and with each discovery, we turn a new page." This compound certainly holds the potential to add valuable chapters to the narrative of medicinal chemistry.

Synonyms
ZOPOLRESTAT
110703-94-1
Alond
CP-73850
CP 73850
Zopolrestatum
Zopolrestatum [INN-Latin]
Xedia
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-1-phthalazineacetic acid
1PV3S9WP3D
Zopolrestat [USAN:INN:BAN]
Alond (TN)
CP-73,850
ZOPOLRESTAT [MI]
1-Phthalazineaceticacid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-
ZOPOLRESTAT [INN]
ZOPOLRESTAT [USAN]
ZOPOLRESTAT [WHO-DD]
CHEMBL10372
DTXSID80149365
1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-
3,4-Dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-1-phthalazineacetic acid
3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid
Zopolrestatum (INN-Latin)
(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
2-(4-oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-3,4-dihydrophthalazin-1-yl)acetic acid
1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-
ZST
UNII-1PV3S9WP3D
4kyh
2-(4-oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)phthalazin-1-yl)acetic acid
MFCD00865476
Zopolrestat (USAN/INN)
3,4-dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-1-phthalazine-acetic acid
SCHEMBL49012
MLS006010619
GTPL7419
DTXCID3071856
BDBM16452
Zopolrestat, >=98% (HPLC)
AKOS040754579
DB08772
DA-72363
HY-19687
MS-27339
SMR002529706
CS-0016207
NS00068308
C01865
D02328
G12704
BRD-K47710001-001-01-1
Q27089300
[4-oxo-(5-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
3-(5-trifluoromethylbenzothiazol-2-ylmethyl)-4-oxo-phthalazin-1-ylacetic acid
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
682-922-9