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Home Other Building Blocks 1-Bromopinacolone

1-Bromopinacolone

CAS No.:
5469-26-1
Catalog Number:
AG003E5R
Molecular Formula:
C6H11BrO
Molecular Weight:
179.0549
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$36
- +
5g
95%
In Stock USA
United States
$61
- +
25g
97%
In Stock USA
United States
$100
- +
100g
97%
In Stock USA
United States
$350
- +
Product Description
Catalog Number:
AG003E5R
Chemical Name:
1-Bromopinacolone
CAS Number:
5469-26-1
Molecular Formula:
C6H11BrO
Molecular Weight:
179.0549
MDL Number:
MFCD00000206
IUPAC Name:
1-bromo-3,3-dimethylbutan-2-one
InChI:
InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChI Key:
SAIRZMWXVJEBMO-UHFFFAOYSA-N
SMILES:
BrCC(=O)C(C)(C)C
EC Number:
226-794-0
NSC Number:
25307
Properties
Complexity:
91.2  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.999g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.057g/mol
Monoisotopic Mass:
177.999g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Design, synthesis and biological evaluation of Trypanosoma brucei trypanothione synthetase inhibitors. ChemMedChem 20120102
3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one. Acta crystallographica. Section E, Structure reports online 20080201
Properties