Ticagrelor Impurity U

CAT: 1299-RM-T030721-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T030721-01Size:10 mg

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CAS Number

145783-15-9

Synonyms

4,6-dichloro-2- (propylthio) pyrimidin-5-amine

Molecular Formula

C7H9Cl2N3S

Molecular Weight

238.14

Target Alternative Name

Ticagrelor

Product Name Synonym

4,6-dichloro-2- (propylthio) pyrimidin-5-amine

Chemical Information

4,6-Dichloro-2-(propylthio)pyrimidin-5-amine

CAS Number	145783-15-9
PubChem CID	11436336
IUPAC Name	4,6-dichloro-2-propylsulfanylpyrimidin-5-amine
Molecular Formula	C7H9Cl2N3S
Molecular Weight	238.14
XLogP	3.2
Topological Polar Surface Area	77.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	149

SMILES

CCCSC1=NC(=C(C(=N1)Cl)N)Cl

InChI

InChI=1S/C7H9Cl2N3S/c1-2-3-13-7-11-5(8)4(10)6(9)12-7/h2-3,10H2,1H3

InChIKey

CJJLJBFJNXMANZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 145783-15-9

CID: 11436336

Formula: C7H9Cl2N3S

MW: 238.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	238.14
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	236.9894239
Monoisotopic Mass	236.9894239
Topological Polar Surface Area	77.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	149
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
RM-T030701-01	Ticagrelor Impurity A (Ticagrelor Enantiomer)
RM-T030933-01	Ticagrelor Impurity 233
RM-T030959-01	Ticagrelor Impurity 259
RM-T030968-01	Ticagrelor Impurity 268
RM-T030742-01	Ticagrelor Impurity 16
RM-T030913-01	Ticagrelor Impurity 213
RM-T030747-01	Ticagrelor Impurity 21
RM-T031005-01	Ticagrelor Impurity 305
RM-T031031-01	Ticagrelor Impurity 331
RM-T031029-01	Ticagrelor Impurity 329

Catalog	Name
CS-O-06349	Ticagrelor Impurity A
CS-O-34532	TICAGRELOR IMPURITY
AR-T02050-01	Ticagrelor Impurity G (Ticagrelor Metabolite)
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
CS-O-13898	Ticagrelor Impurity 5