Azathioprine Impurity 8

CAT: 1596-AR-A07763-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A07763-01Size:10 Units

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CAS Number

873-25-6

Molecular Formula

C4H3Cl3N2

Molecular Weight

183.936

API Name

Azathioprine

Chemical Information

1H-Imidazole, 2,4,5-trichloro-1-methyl-

CAS Number	873-25-6
PubChem CID	13390
IUPAC Name	2,4,5-trichloro-1-methylimidazole
Molecular Formula	C4H3Cl3N2
Molecular Weight	185.43
XLogP	2.9
Topological Polar Surface Area	17.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	110

SMILES

CN1C(=C(N=C1Cl)Cl)Cl

InChI

InChI=1S/C4H3Cl3N2/c1-9-3(6)2(5)8-4(9)7/h1H3

InChIKey

PHKGMJXDWJTBOO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 873-25-6

CID: 13390

Formula: C4H3Cl3N2

MW: 185.43

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	185.43
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	183.936181
Monoisotopic Mass	183.936181
Topological Polar Surface Area	17.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	110
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