HuagongsheHuagongshe Chemistry Print Report · For research reference only
Buflomedil
BUFLOMEDIL · Buflomedilum · AURORA KA-850 · BufluomedilHcl · Buflomedil (base and/or unspecified salts) · 2',4',6'-Trimethoxy-4-(1-pyrrolidinyl)butyrophenone · 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanon · 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one
Identifiers & Physical Properties
| CAS No. | 55837-25-7 |
|---|---|
| Molecular formula | C17H25NO4 |
| Average molar mass | 307.4 g/mol |
| Monoisotopic mass | 307.17835828 g/mol |
| SMILES | COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 |
| InChIKey | OWYLAEYXIQKAOL-UHFFFAOYSA-N |
| PubChem CID | 2467 |
| ChEMBL | CHEMBL188921 |
| ChEBI | CHEBI:94538 |
| EC No. | 259-851-3 |
| DTXSID | DTXSID5022697 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 48 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 8 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 330 |
| Drugs | Pharmaceuticals |
| Human Drugs | Pharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 176.1 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID6046977]171.63 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Boiling point | 454.5±45.0 °C(Predicted) |
| Density | 1.090±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 10.15±0.20(Predicted) |
| LogP (partition coefficient) | 3.131 (est) |
| CAS DataBase Reference | 55837-25-7(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | V7I71DQ432 |
| NIST Chemistry Reference | Buflomedil(55837-25-7) |
| ATC code | C04AX20 |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| RTECS number | EL9885000 |
| Customs code | 29339990 |
Safety & Regulations
| Other safety information | IMAP assessments - 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-: Human health tier I assessment |
|---|---|
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)BuflomedilDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Water hazard class (WGK) | 3 |
| RTECS number | EL9885000 |
| Customs code | 29339990 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36 |
Applications & Uses
Uses
BAN; DCF; MI.