Basic information
- CAS
2933-94-0- Standard SMILES
Cc1cccc(OCC(O)CNC(C)C)c1- InChIKey
NXQMNKUGGYNLBY-UHFFFAOYSA-N- Molecular formula
- C13H21NO2
- Average molar mass
- 223.31 g/mol
- Monoisotopic mass
- 223.15722891
Names & identifiers
- Preferred name
- Toliprolol
- IUPAC
- 1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
- English name
- toliprolol
- Molecular formula
- C13H21NO2
- Molecular weight
- 223.31
Names & synonyms
Toliprolol2933-94-0MHIP1-(Isopropylamino)-3-(m-tolyloxy)-2-propanolToliprololumKO-592 FREE BASEDCP58J201DICI-45763 FREE BASEDTXSID50863061RefChem:190293DTXCID00811739220-905-6
Show more names
1-(Isopropylamino)-3-(m-tolyloxy)propan-2-ol1-(isopropylamino)-3-(3-methylphenoxy)propan-2-ol
Toliprolol [INN]Doberol1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol1-(3-methylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol2-Propanol, 1-(isopropylamino)-3-(m-tolyloxy)-Isopropylamino-1-m-tolyloxy-3-propan-2-ol2-Propanol, 1-((1-methylethyl)amino)-3-(3-methylphenoxy)-2-Propanol, 1-[(1-methylethyl)amino]-3-(3-methylphenoxy)-
Database identifiers
- CAS
2933-94-0- PubChem CID
- 18047
- DTXSID
DTXSID50863061- ChEMBL
CHEMBL67096- ChEBI
CHEBI:134918- UNII
- DCP58J201D
- EC Number
- 220-905-6
- Nikkaji
- J7.942A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
Kovats Retention Index1721
Physicochemical properties
- Melting point
- 75 · 75-76°; mp 79°
- Boiling point
- 359.4 · 359.4±32.0 °C(Predicted)
- Density
- 1.018 · 1.018±0.06 g/cm3(Predicted)
- pka
- 13.92 · 13.92±0.20(Predicted)
- FDA UNII
- 58 J201D · DCP58J201D
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 28200ug/kg
Safety & regulation
Safety data
- Toxicity
- LD50 intravenous in mouse: 28200ug/kg
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Additional notes
DefinitionChEBI: Toliprolol is an aromatic ether.
Related reactions
3 records
Compound notes
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