Basic information
- CAS
110703-94-1- Standard SMILES
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12- InChIKey
BCSVCWVQNOXFGL-UHFFFAOYSA-N- Molecular formula
- C19H12F3N3O3S
- Average molar mass
- 419.4 g/mol
- Monoisotopic mass
- 419.05514691
Overview
structure given in first source
Names & identifiers
- Preferred name
- Zopolrestat
- IUPAC
- 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
- English name
- Zopolrestat
- Molecular formula
- C19H12F3N3O3S
- Molecular weight
- 419.38
Names & synonyms
ZOPOLRESTAT110703-94-1AlondCP-73850CP 73850Zopolrestatum2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acidDTXSID801493651PV3S9WP3DCP-73,8503,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-1-phthalazineacetic acid3,4-Dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-1-phthalazineacetic acid
Show more names
ZopalrestatZopolrestat, CP-73850Zopolrestat >=98% (HPLC)Zopolrestat, 10 mM in DMSOBCSVCWVQNOXFGL-UHFFFAOYSA-N3-[(5-Trifluoromethyl-2-benzothiazolyl)methyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
2-(4-oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)phthalazin-1-yl)acetic acidRefChem:9053833,4-dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-1-phthalazine-acetic acidDTXCID3071856682-922-9Zopolrestatum [INN-Latin]Xedia2-(4-oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-3,4-dihydrophthalazin-1-yl)acetic acid
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 702
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.43
Physicochemical properties
- Melting point
- 197 · 197-198℃
- Density
- 1.58 · 1.58
- storage temp.
- 2 · 2-8°C
- solubility
- 20 mg/mL · DMSO: ≥20mg/mL
- pka
- 5.46 · pKa (dioxane/water): 5.46 (1:1); 6.38 (2:1)
- form
- powder
- color
- off-white to light brown
- InChI
- 1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
- InChIKey
- BCSVCWVQNOXFGL-UHFFFAOYSA-N
- SMILES
- OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4ccccc14
- FDA UNII
- 1 PV3S9WP3D · 1PV3S9WP3D
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H413
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 4
- Precautionary statements
- P273-P301+P310+P330
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances which lower blood glucose levels.
Applications
UsesAntidiabetic; inhibitor (aldose reductase).
Upstream & downstream products
Upstream raw materials
Suppliers23 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
Related reactions
4 records
Compound notes
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