Bunitrolol

Bunitrolol
Names
	IUPAC name 2-[3-(tert-Butylamino)-2-hydroxypropoxy]benzonitrile
Identifiers
CAS Number	34915-68-9;
3D model (JSmol)	Interactive image;
ChEMBL	ChEMBL418134;
ChemSpider	2379;
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KEGG	D01444;
PubChem CID	2473;
UNII	F2613LO055;
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	InChI InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 Key: VCVQSRCYSKKPBA-UHFFFAOYSA-N; InChI=1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 Key: VCVQSRCYSKKPBA-UHFFFAOYAU;
	SMILES CC(C)(C)NCC(COC1=CC=CC=C1C#N)O;
Properties
Chemical formula	C14H20N2O2
Molar mass	248.326 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Bunitrolol is a beta-adrenergic antagonist.^[1]

Synthesis

2-Hydroxybenzonitrile (1) is treated with epichlorohydrin and sodium hydroxide to give the epoxide (2). Addition of tert-butylamine completes the synthesis of bunitrolol.^[2]

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^ Herbert Koppe, Albrecht Engelhardt, Karl Zeile, U.S. patent 3,940,489 (1976 to Boehringer Ingelheim Gmbh).

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Names

IUPAC name 2-[3-(tert-Butylamino)-2-hydroxypropoxy]benzonitrile
Identifiers
CAS Number	34915-68-9
3D model (JSmol)	Interactive image
ChEMBL	ChEMBL418134
ChemSpider	2379
ECHA InfoCard	Lua error in Module:Wikidata at line 880: attempt to index field 'wikibase' (a nil value). Lua error in Module:Wikidata at line 880: attempt to index field 'wikibase' (a nil value).Lua error in Module:EditAtWikidata at line 29: attempt to index field 'wikibase' (a nil value).
E number	Lua error in Module:Wikidata at line 880: attempt to index field 'wikibase' (a nil value).
KEGG	D01444
PubChem CID	2473
UNII	F2613LO055
CompTox Dashboard (EPA)	{{#property:P3117}}Lua error in Module:EditAtWikidata at line 29: attempt to index field 'wikibase' (a nil value).
InChI InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 Key: VCVQSRCYSKKPBA-UHFFFAOYSA-N InChI=1/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3 Key: VCVQSRCYSKKPBA-UHFFFAOYAU
SMILES CC(C)(C)NCC(COC1=CC=CC=C1C#N)O
Properties
Chemical formula	C₁₄H₂₀N₂O₂
Molar mass	248.326 g·mol⁻¹
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references