Basic information
- CAS
34915-68-9- Standard SMILES
CC(C)(C)NCC(O)COc1ccccc1C#N- InChIKey
VCVQSRCYSKKPBA-UHFFFAOYSA-N- Molecular formula
- C14H20N2O2
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.15247789
Overview
Bunitrolol is an aromatic ether.
Names & identifiers
- Preferred name
- (+-)-Bunitrolol
- IUPAC
- 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
- English name
- Bunitrolol
- Molecular formula
- C14H20N2O2
- Molecular weight
- 248.32
Names & synonyms
Bunitrolol34915-68-9BunitrololumKO-1366F2613LO055DTXSID2022701Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-Koe-1366(+-)-BunitrololRefChem:905506DTXCID002701
Show more names
dl-Bunitolol1-tert-Butylamino-3-(2-cyanophenoxy)-2-propanol3-(tert-butylamino)-1-(m-cyanophenoxy)-2-propano1-tert-Butylamino-3-(2-nitrilophenoxy)-2-propanolo-(3-(tert-butylamino)-2-hydroxypropoxy)-benzonitrilo-[3-(tert-Butylamino)-2-hydroxypropoxy]benzonitrile1-(2-Cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane
2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrileBunitrolol [INN]KO 13662-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile(RS)-2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrilBunitrololum [INN-Latin]BRN 23745672-Nitrilo-N-tert-butylphenoxypropanolamine
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 290
Experimental & physicochemical properties
LogP1.97
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 163 · 163-165 °C
- Boiling point
- 414.2 · 414.2±35.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 13.76 · 13.76±0.20(Predicted)
- color
- Colourless to Pale Yellow Sticky Oil
- FDA UNII
- 2613 LO055 · F2613LO055
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesBunitrolol is a beta adrenoceptor antagonist that is used as an antihypertensive and antianginal agent.
Upstream & downstream products
Upstream raw materials
Suppliers12 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
Related reactions
1 records
Compound notes
Loading…