HuagongsheHuagongshe Chemistry Print Report · For research reference only
Metaproterenol
orciprenaline · Orciprenaline USP/EP/BP · Epinephrine Impurity 43 · Orciprenaline & Orciprenaline Sulfate · Isoprenaline Hydrochloride Impurity 28 · Metaproterenol (base and/or unspecified salts) · 1-(3,5-dihydroxyphenyl)-2-isopropylaminoethanol · 5-[1-hydroxy-2-(isopropylamino)ethyl]resorcinol
Identifiers & Physical Properties
| CAS No. | 586-06-1 |
|---|---|
| Molecular formula | C11H17NO3 |
| Average molar mass | 211.26 g/mol |
| Monoisotopic mass | 211.1208434 g/mol |
| SMILES | CC(C)NCC(O)c1cc(O)cc(O)c1 |
| InChIKey | LMOINURANNBYCM-UHFFFAOYSA-N |
| PubChem CID | 4086 |
| ChEMBL | CHEMBL776 |
| ChEBI | CHEBI:6792 |
| EC No. | 209-569-1 |
| DTXSID | DTXSID8048529 |
Chemical & Physical Properties
| XLogP | 0.7 |
|---|---|
| Topological polar surface area | 72.7 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 177 |
| Drugs | Pharmaceutical |
| LogP (partition coefficient) | 1 |
| Solubility | 9.7mg/L6.92e+00 g/L |
| Human Drugs | Breast FeedingLactationMilk, HumanAnti-Asthmatic AgentsBronchodilator AgentsBeta Adrenergic AgonistsPharmaceuticals |
| Melting point | 100 °C100° |
| Physical Description | Solid |
| Collision Cross Section | 144.64 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]149.9 Ų [M+H]+ [CCS Type: TW150.12 Ų [M+H]+ |
| Boiling point | 350.94°C (rough estimate) |
| Density | 1.1240 (rough estimate) |
| Refractive index | 1.5718 (estimate) |
| pKa (acidity coefficient) | 9.11±0.10(Predicted) |
| CAS DataBase Reference | 586-06-1(CAS DataBase Reference) |
| FDA UNII | 53QOG569E0 |
| ATC code | R03AB03,R03CB03,R03CB53 |
Safety & Regulations
| GHS classification | Not Classified |
|---|---|
| Regulatory information | 1,3-Benzenediol, 5-1-hydroxy-2-(1-methylethyl)aminoethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Other safety information | IMAP assessments - 1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Drug Induced Liver Injury | Benchmark Dataset for the Liver Toxicity Knowledge Base (LTKB)metaproterenolMedihaler-IsoAdrenergicsNot Applicableno-DILI-concern |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
Applications & Uses
Uses
Bronchodilator.