Bufuralol
Basic information
- CAS
54340-62-4- Standard SMILES
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12- InChIKey
SSEBTPPFLLCUMN-UHFFFAOYSA-N- Molecular formula
- C16H23NO2
- Average molar mass
- 261.36 g/mol
- Monoisotopic mass
- 261.17287898
Overview
Bufuralol is a member of benzofurans.
Names & identifiers
- Preferred name
- Bufuralol
- IUPAC
- 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol
- English name
- (+/-)-Bufuralol hydrochloride
- Molecular formula
- C16H23NO2
- Molecular weight
- 261.363
Names & synonyms
Bufuralol54340-62-4Bufuralolum2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol891H89GFT41-(7-Ethylbenzofuran-2-yl)-2-tert-butylamino-1-hydroxyethane2-(tert-butylamino)-1-(7-ethylbenzofuran-2-yl)ethanolDTXSID30866414RefChem:570470DTXCID10204198259-112-5Ro 3-4787
Show more names
BufuralBUFARALOL(+/-)-Bufuralol hydrochloride2-[2-(t-Butylamino)-1-hydroxyethyl]-7-ethylbenzofuranα-[(tert-Butylamino)methyl]-7-ethyl-2-benzofuranmethanol
Bufuralolum [INN-Latin]1-(7-Ethylbenzofuran-2-yl)-2-(tert-butylamino)ethanol2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol57704-15-1dl-BufuralolBufuralol [INN:BAN]EINECS 259-112-5UNII-891H89GFT4
Database identifiers
- CAS
54340-62-4、57704-15-1- PubChem CID
- 71733
- DTXSID
DTXSID30866414- ChEMBL
CHEMBL296035- ChEBI
CHEBI:34593- UNII
- 891H89GFT4
- EC Number
- 259-112-5
- Nikkaji
- J12.455I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 45.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
LogP3.5
Physicochemical properties
- Melting point
- 143 · 143-146 °C
- Boiling point
- 393.2 · 393.2±37.0 °C(Predicted)
- Density
- 1.066 · 1.066±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.97 · pKa 8.97 (Uncertain)
- form
- Solid
- color
- white to off-white
- FDA UNII
- 891 H89GFT4 · 891H89GFT4
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBufuralol has known human metabolites that include 6-Hydroxubufuralol, 1'2'-Ethenylbufuralol, and 4-Hydroxybufuralol.
MeSH Pharmacological Classification
Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Bufuralol is a member of benzofurans.
Related reactions
1 records
Compound notes
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