HuagongsheHuagongshe Chemistry Print Report · For research reference only
Bendazac
[[1-(phenylmethyl)-1h-indazol-3-yl]oxy]acetic acid · Versus · AF 983 · Zildasac · BENDAZAC · Bindazac · Dogalina · Zildazac
Identifiers & Physical Properties
| CAS No. | 20187-55-7 |
|---|---|
| Molecular formula | C16H14N2O3 |
| Average molar mass | 282.29 g/mol |
| Monoisotopic mass | 282.10044231 g/mol |
| SMILES | O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 |
| InChIKey | BYFMCKSPFYVMOU-UHFFFAOYSA-N |
| PubChem CID | 2313 |
| ChEMBL | CHEMBL1089221 |
| ChEBI | CHEBI:31257 |
| EC No. | 243-569-2 |
| DTXSID | DTXSID1048334 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 64.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 21 |
| Formal charge | 0 |
| Complexity | 357 |
| Melting point | 161-163°C |
| Boiling point | 424.91°C (rough estimate) |
| Density | 1.1658 (rough estimate) |
| Refractive index | 1.6240 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly, Heated) |
| Physical state | Solid |
| pKa (acidity coefficient) | 2.89±0.10(Predicted) |
| Color | Crystals from ethanol |
| λmax | 306nm(lit.) |
| Merck | 14,1035 |
| InChI | InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) |
| InChIKey | BYFMCKSPFYVMOU-UHFFFAOYSA-N |
| SMILES | C(O)(=O)COC1C2=C(N(CC3=CC=CC=C3)N=1)C=CC=C2 |
| CAS DataBase Reference | 20187-55-7(CAS DataBase Reference) |
| FDA UNII | G4AG71204O |
| ATC code | M02AA11,S01BC07 |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312+P330-P501 |
| Water hazard class (WGK) | WGK 3 |
| RTECS number | AF5085000 |
| Customs code | 2933998090 |
| Storage class | 11 - Combustible Solids |
| Toxicity | LD50 in mice, rats (mg/kg): 380, 304 i.v.355, 388 i.p.440, 910 s.c.1105, ~1200 orally (Rx Bulletin) |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)BendazacvMost-DILI-concern8WithdrawnDOI:10.1016/j.drudis.2016.02.015 |
| Water hazard class (WGK) | WGK 3 |
| RTECS number | AF5085000 |
| Customs code | 2933998090 |
| Toxicity | LD50 in mice, rats (mg/kg): 380, 304 i.v.355, 388 i.p.440, 910 s.c.1105, ~1200 orally (Rx Bulletin) |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312+P330-P501 |
Applications & Uses
Uses
Bendazac is a non-steroidal anti-inflammatory drug (NSAID). Bendazac is often used for joint and muscular pain. Bendazac has potential as an anti-denaturant drug for cataract and other condensation di seases as it protects proteins from denaturation induced by different agents.