CAS 5469-26-1 | 1-Bromopinacolone | CAS Number 5469-26-1

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5469-26-1 | 1-Bromopinacolone

CAS No: 5469-26-1 Catalog No: AG003E5R MDL No:MFCD00000206

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

177.999g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

179.057g/mol

Monoisotopic Mass:

177.999g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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