HuagongsheHuagongshe Chemistry Print Report · For research reference only
Dorzolamide
(2r,4r)-2-ethylamino-4-methyl-5,5-dioxo-5,7-dithiabicyclo[4.3.0]nona-8,10-diene-8-sulfonamide · C06969 · DORZOLAMIDE · 4S,6S-Dorzolamide · Dorzolamide-d5 Maleate · Dorzolamide >=98% (HPLC) · Dorzalamide hydrochloride · DORZOLAMIDE(SUBJECTTOPATENTFREE)
Identifiers & Physical Properties
| CAS No. | 120279-96-1 |
|---|---|
| Molecular formula | C10H16N2O4S3 |
| Average molar mass | 324.4 g/mol |
| Monoisotopic mass | 324.02721999 g/mol |
| SMILES | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
| InChIKey | IAVUPMFITXYVAF-XPUUQOCRSA-N |
| PubChem CID | 5284549 |
| ChEMBL | CHEMBL218490 |
| ChEBI | CHEBI:4702 |
| EC No. | 802-371-1 |
| DTXSID | DTXSID7022960 |
Chemical & Physical Properties
| XLogP | 0.4 |
|---|---|
| Topological polar surface area | 151 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 3 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 534 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| LogP (partition coefficient) | -10.27 |
| Solubility | 6.99e-01 g/LDMSO: soluble5mg/mL (clear solution, warmed) |
| Human Drugs | Breast FeedingLactationAntiglaucoma AgentsCarbonic Anhydrase InhibitorsPharmaceuticals |
| Melting point | 283 - 285 °C |
| Physical Description | Solid |
| Boiling point | 575.8±60.0 °C(Predicted) |
| Density | 1.53±0.1 g/cm3(Predicted) |
| Storage conditions | room temp |
| pKa (acidity coefficient) | pKa 6.35 (Uncertain)8.50 (Uncertain) |
| Physical state | powder |
| Color | white to beige |
| optical activity | [α]/D -25 to -35°, c = 1 in methanol |
| InChI | 1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 |
| InChIKey | IAVUPMFITXYVAF-XPUUQOCRSA-N |
| SMILES | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |
| CAS DataBase Reference | 120279-96-1(CAS DataBase Reference) |
| FDA UNII | 9JDX055TW1 |
| ATC code | S01EC03 |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312-P501 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26 |
| Water hazard class (WGK) | 3 |
| RTECS number | XJ9095169 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
Safety & Regulations
| GHS classification | WarningH315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Water hazard class (WGK) | 3 |
| RTECS number | XJ9095169 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P264-P270-P301+P312-P501 |
Applications & Uses
Uses
Carbonic anhydrase inhibitor.
Uses
Dorzolamide is an intermediate in synthesizing N-Acetyl Dorzolamide (A173640), a useful synthetic compound.