Ticagrelor Impurity 55

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CAS Number

1006376-63-1

Synonyms

(S) -2- (3,4-difluorophenyl) oxirane

Molecular Formula

C8H6F2O

Molecular Weight

156.13

API Name

Ticagrelor

Chemical Information

(2S)-2-(3,4-Difluorophenyl)oxirane

CAS Number	1006376-63-1
PubChem CID	30070539
IUPAC Name	(2S)-2-(3,4-difluorophenyl)oxirane
Molecular Formula	C8H6F2O
Molecular Weight	156.13
XLogP	1.6
Topological Polar Surface Area	12.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	151

SMILES

C1[C@@H](O1)C2=CC(=C(C=C2)F)F

InChI

InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1

InChIKey

UNJRFWWCCAHSRB-MRVPVSSYSA-N

Chemical Structure

2D Structure

CAS: 1006376-63-1

CID: 30070539

Formula: C8H6F2O

MW: 156.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	156.13
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	156.03867113
Monoisotopic Mass	156.03867113
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	151
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T02110-01	Ticagrelor Related Compound 55
AR-T02047-01	Ticagrelor Impurity A
AR-T03225-01	Ticagrelor Impurity
AR-T02050-01	Ticagrelor Impurity G (Ticagrelor Metabolite)
AR-T05086-01	Ticagrelor Impurity 57
AR-T05089-01	Ticagrelor Impurity 60
AR-T05095-01	Ticagrelor Impurity 67
AR-T05113-01	Ticagrelor Impurity 93
AR-T05115-01	Ticagrelor Impurity 95
AR-T05119-01	Ticagrelor Impurity 109

Catalog	Name
RM-T030701-01	Ticagrelor Impurity A (Ticagrelor Enantiomer)
CS-O-06349	Ticagrelor Impurity A
CS-O-34532	TICAGRELOR IMPURITY
CS-O-61566	Ticagrelor Impurity 27
CS-O-47146	Ticagrelor Impurity 39
CS-O-39777	Ticagrelor Impurity 21
CS-O-13900	Ticagrelor Impurity 7
CS-O-13898	Ticagrelor Impurity 5
CS-O-13896	Ticagrelor Impurity 3
CS-O-13895	Ticagrelor Impurity 2