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Home Other Building Blocks 4-(tert-Butyl)phenylacetylene

4-(tert-Butyl)phenylacetylene

CAS No.:
772-38-3
Catalog Number:
AG003D4G
Molecular Formula:
C12H14
Molecular Weight:
158.2396
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$38
- +
5g
95%
In Stock USA
United States
$119
- +
25g
95%
In Stock USA
United States
$475
- +
Product Description
Catalog Number:
AG003D4G
Chemical Name:
4-(tert-Butyl)phenylacetylene
CAS Number:
772-38-3
Molecular Formula:
C12H14
Molecular Weight:
158.2396
MDL Number:
MFCD00190197
IUPAC Name:
1-tert-butyl-4-ethynylbenzene
InChI:
InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
InChI Key:
ZSYQVVKVKBVHIL-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(cc1)C(C)(C)C
Properties
Complexity:
178  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.11g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.244g/mol
Monoisotopic Mass:
158.11g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Literature
Title Journal
Thr302 is the site for the covalent modification of human cytochrome P450 2B6 leading to mechanism-based inactivation by tert-butylphenylacetylene. Drug metabolism and disposition: the biological fate of chemicals 20111201
Structural analysis of mammalian cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene: insight into partial enzymatic activity. Biochemistry 20110607
Targeting of the highly conserved threonine 302 residue of cytochromes P450 2B family during mechanism-based inactivation by aryl acetylenes. Archives of biochemistry and biophysics 20110301
Covalent modification of Thr302 in cytochrome P450 2B1 by the mechanism-based inactivator 4-tert-butylphenylacetylene. The Journal of pharmacology and experimental therapeutics 20100601
Defining the structural consequences of mechanism-based inactivation of mammalian cytochrome P450 2B4 using resonance Raman spectroscopy. Journal of the American Chemical Society 20100210
Mechanism-based inactivation of CYP2B1 and its F-helix mutant by two tert-butyl acetylenic compounds: covalent modification of prosthetic heme versus apoprotein. The Journal of pharmacology and experimental therapeutics 20091101
tert-Butylphenylacetylene is a potent mechanism-based inactivator of cytochrome P450 2B4: inhibition of cytochrome P450 catalysis by steric hindrance. Molecular pharmacology 20091101
Properties