HuagongsheHuagongshe Chemistry Print Report · For research reference only
Veliflapon
VELIFLAPON · DG 031 · BAY 1005 · Velifapon · BAY-X 1005 · BAY-X-1005 >=98% (HPLC) · ZEYYDOLCHFETHQ-JOCHJYFZSA-N · 2-(4-(quinolin-2-yl-methoxy)phenyl)-2-cyclopentylacetic acid
Identifiers & Physical Properties
| CAS No. | 128253-31-6 |
|---|---|
| Molecular formula | C23H23NO3 |
| Average molar mass | 361.4 g/mol |
| Monoisotopic mass | 361.1677936 g/mol |
| SMILES | O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1 |
| InChIKey | ZEYYDOLCHFETHQ-JOCHJYFZSA-N |
| PubChem CID | 123723 |
| ChEMBL | CHEMBL88712 |
| EC No. | 802-979-7 |
| DTXSID | DTXSID60155843 |
Chemical & Physical Properties
| XLogP | 5.4 |
|---|---|
| Topological polar surface area | 59.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 27 |
| Formal charge | 0 |
| Complexity | 482 |
| Melting point | 169-171 °C |
| Boiling point | 555.4±40.0 °C(Predicted) |
| Density | 1.242±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMSO: soluble5mg/mL (clear solution) |
| pKa (acidity coefficient) | 4.47±0.10(Predicted) |
| Physical state | powder |
| Color | white to beige |
| InChI | 1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1 |
| InChIKey | ZEYYDOLCHFETHQ-JOCHJYFZSA-N |
| SMILES | OC(=O)[C@H](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2 |
| FDA UNII | JXH6X663L0 |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280-P305+P351+P338 |
| Hazard symbols | Xn |
| Risk statements (R) | 22 |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
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 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
Prevention of acute cardiovascular events.