Bunitrolol HCl

CAT: 1596-AR-B02216-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B02216-06Size:250 Units

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CAS Number

23093-74-5

Synonyms

2- (3- (tert-butylamino) -2-hydroxypropoxy) benzonitrile hydrochloride

Molecular Formula

C14H20N2O2. HCl

Molecular Weight

248.33 36.46

API Name

Bunitrolol

Chemical Information

Bunitrolol Hydrochloride

Bunitrolol hydrochloride is an aromatic ether.

CAS Number	23093-74-5
PubChem CID	13477019
IUPAC Name	2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
Molecular Formula	C14H21ClN2O2
Molecular Weight	284.78
Topological Polar Surface Area	65.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	290

SMILES

CC(C)(C)NCC(COC1=CC=CC=C1C#N)O.Cl

InChI

InChI=1S/C14H20N2O2.ClH/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;1H

InChIKey

RJPWESHPIMRNNM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 23093-74-5

CID: 13477019

Formula: C14H21ClN2O2

MW: 284.78

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.78
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	284.1291556
Monoisotopic Mass	284.1291556
Topological Polar Surface Area	65.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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