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Bunitrolol

CAS No.:
34915-68-9
Catalog Number:
AG00C98S
Molecular Formula:
C14H20N2O2
Molecular Weight:
248.3208
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Product Description
Catalog Number:
AG00C98S
Chemical Name:
Bunitrolol
CAS Number:
34915-68-9
Molecular Formula:
C14H20N2O2
Molecular Weight:
248.3208
MDL Number:
MFCD00864680
IUPAC Name:
2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
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
InChI Key:
VCVQSRCYSKKPBA-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1OCC(CNC(C)(C)C)O
Properties
Complexity:
290  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.152g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
248.326g/mol
Monoisotopic Mass:
248.152g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
65.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Functional characterization of a first avian cytochrome P450 of the CYP2D subfamily (CYP2D49). PloS one 20120101
Impact of solvent conditions on separation and detection of basic drugs by micro liquid chromatography-mass spectrometry under overloading conditions. Journal of chromatography. A 20110603
Evaluating pharmacokinetic and pharmacodynamic interactions with computational models in supporting cumulative risk assessment. International journal of environmental research and public health 20110501
Extrapolating in vitro metabolic interactions to isolated perfused liver: predictions of metabolic interactions between R-bufuralol, bunitrolol, and debrisoquine. Journal of pharmaceutical sciences 20101001
CYP2D-related metabolism in animals of the Canoidea superfamily - species differences. Veterinary research communications 20060701
Roles of phenylalanine at position 120 and glutamic acid at position 222 in the oxidation of chiral substrates by cytochrome P450 2D6. Chirality 20060201
MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist. Journal of medicinal chemistry 20051103
[Toxicologic analysis of some adrenergic-beta blockers in the diagnosis of intoxications]. Archiwum medycyny sadowej i kryminologii 20030101
Functional evaluation of cytochrome P450 2D6 with Gly42Arg substitution expressed in Saccharomyces cerevisiae. Pharmacogenetics 20011101
Inactivation of rat cytochrome P450 2D enzyme by a further metabolite of 4-hydroxypropranolol, the major and active metabolite of propranolol. Biological & pharmaceutical bulletin 20010901
Plasma catecholamines, plasma renin activity and haemodynamics during sodium nitroprusside-induced hypotension and additional beta-blockage with bunitrolol. European journal of clinical pharmacology 19810101
Properties