Prasugrel Impurity 55

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CAS Number

1181569-67-4

Synonyms

1-Bromo-1- (2-fluorophenyl) propan-2-one

Molecular Formula

C9H8BrFO

Molecular Weight

231.06

API Name

Prasugrel

Chemical Information

1-Bromo-1-(2-fluorophenyl)-2-propanone

CAS Number	1181569-67-4
PubChem CID	82040403
IUPAC Name	1-bromo-1-(2-fluorophenyl)propan-2-one
Molecular Formula	C9H8BrFO
Molecular Weight	231.06
XLogP	2.5
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	172

SMILES

CC(=O)C(C1=CC=CC=C1F)Br

InChI

InChI=1S/C9H8BrFO/c1-6(12)9(10)7-4-2-3-5-8(7)11/h2-5,9H,1H3

InChIKey

NRXPWCNVJGOYHI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1181569-67-4

CID: 82040403

Formula: C9H8BrFO

MW: 231.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.06
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	229.97426
Monoisotopic Mass	229.97426
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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	1
Compound Is Canonicalized	Yes

Catalog	Name
GSB45937-01	Prasugrel chloride impurity
RM-P181915-01	Prasugrel Impurity O
RM-P181910-01	Prasugrel Impurity J
RM-P181930-01	Prasugrel Impurity 30
RM-P181906-01	Prasugrel Impurity F
RM-P181933-01	Prasugrel Impurity 33
RM-P181921-01	Prasugrel Impurity 21
RM-P181929-01	Prasugrel Impurity 29
RM-P181926-01	Prasugrel Impurity 26
sc-476639	Prasugrel Carboxyenone Impurity