Ticagrelor EP Impurity E (R) -Mandelate

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CAS Number

376608-71-8

Synonyms

(1R,2S) -2- (3,4-difluorophenyl) cyclopropan-1-amine, (R) -2-hydroxy-2-phenylacetic acid (1:1)

Molecular Formula

C9H9F2N. C8H8O3

Molecular Weight

169.17 152.15

API Name

Ticagrelor

Chemical Information

(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2-phenylacetate

CAS Number	376608-71-8
PubChem CID	9944965
IUPAC Name	(2R)-2-hydroxy-2-phenylacetic acid;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine
Molecular Formula	C17H17F2NO3
Molecular Weight	321.32
Topological Polar Surface Area	83.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	312

SMILES

C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.C1=CC=C(C=C1)[C@H](C(=O)O)O

InChI

InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1

InChIKey

GUESUQPLVFMJIT-KLTOLQSASA-N

Chemical Structure

2D Structure

CAS: 376608-71-8

CID: 9944965

Formula: C17H17F2NO3

MW: 321.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	321.32
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	321.11764973
Monoisotopic Mass	321.11764973
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-T02049-01	Ticagrelor EP Impurity C
AR-T02103-01	Ticagrelor EP Impurity D
AR-T02096-01	Ticagrelor EP Impurity B
AR-C03301-01	Clopidogrel EP Impurity E (R-Isomer)
AR-R01346-01	(R) -Repaglinide (Repaglinide EP Impurity E)
AR-Z01389-01	Zolmitriptan EP Impurity E (R-Isomer)
AR-T05090-01	N-Nitroso Ticagrelor EP Impurity D
AR-T06354-01	Ticagrelor IP Impurity D (Ticagrelor Sulfoxide R Isomer)
AR-T02561-01	Tolterodine EP Impurity E (R-Isomer) HCl
AR-C01969-01	Cefoxitin EP Impurity E ((R) -Methoxy Cefoxitin)

Catalog	Name
CS-EO-03908	Ticagrelor Related Compound 90 Mandelate salt
RM-T030701-01	Ticagrelor Impurity A (Ticagrelor Enantiomer)
CS-O-06349	Ticagrelor Impurity A
CS-O-34532	TICAGRELOR IMPURITY
HY-Z4408-01	Ticagrelor impurity 89
HY-77964-01	Ticagrelor impurity 11
CS-O-61566	Ticagrelor Impurity 27
CS-O-47146	Ticagrelor Impurity 39
CS-O-39777	Ticagrelor Impurity 21
CS-O-13900	Ticagrelor Impurity 7