Ticagrelor Related Compound 74

CAT: 1596-AR-T02128-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T02128-01Size:10 Units

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CAS Number

2512210-19-2

Synonyms

4,6-dichloro-5-nitroso-2- (propylthio) pyrimidine

Molecular Formula

C7H7Cl2N3OS

Molecular Weight

252.12

API Name

Ticagrelor

Chemical Information

4,6-Dichloro-5-nitroso-2-(propylthio)pyrimidine

CAS Number	2512210-19-2
PubChem CID	90429671
IUPAC Name	4,6-dichloro-5-nitroso-2-propylsulfanylpyrimidine
Molecular Formula	C7H7Cl2N3OS
Molecular Weight	252.12
XLogP	3.2
Topological Polar Surface Area	80.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	186

SMILES

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

InChI

InChI=1S/C7H7Cl2N3OS/c1-2-3-14-7-10-5(8)4(12-13)6(9)11-7/h2-3H2,1H3

InChIKey

AHKVSRYQCNZQKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2512210-19-2

CID: 90429671

Formula: C7H7Cl2N3OS

MW: 252.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	252.12
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	250.9686884
Monoisotopic Mass	250.9686884
Topological Polar Surface Area	80.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	186
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
AR-T05142-01	Ticagrelor Related Compound 43
AR-T02056-01	Ticagrelor Related Compound 3
AR-T02060-01	Ticagrelor Related Compound 7
AR-T02071-01	Ticagrelor Related Compound 16
AR-T02074-01	Ticagrelor Related Compound 19
AR-T02076-01	Ticagrelor Related Compound 21
AR-T02098-01	Ticagrelor Related Compound 43
AR-T02110-01	Ticagrelor Related Compound 55
AR-T02115-01	Ticagrelor Related Compound 60
AR-T02116-01	Ticagrelor Related Compound 61

Catalog	Name
RM-T030757-01	Ticagrelor Related Compound ⅶ
CS-P-08929	Ticagrelor Related Compound 103
CS-P-08788	Ticagrelor Related Compound 40
CS-EO-02804	Ticagrelor Related Compound 91
CS-EO-00311	Ticagrelor Related Compound 49
RM-T030752-01	Ticagrelor Related Compound Ii
RM-T030751-01	Ticagrelor Related Compound I
CS-O-14123	Ticagrelor Related Compound B
CS-P-08789	Ticagrelor Related Compound 46
CS-EO-01857	Ticagrelor Related Compound 99