Febuxostat Impurity 99

CAT: 1299-RM-F022519-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022519-01Size:10 mg

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CAS Number

161718-81-6

Synonyms

4-isobutoxyisophthalonitrile

Molecular Formula

C12H12N2O

Molecular Weight

200.24

Target Alternative Name

Febuxostat

Product Name Synonym

4-isobutoxyisophthalonitrile

Chemical Information

4-(2-Methylpropoxy)benzene-1,3-dicarbonitrile

CAS Number	161718-81-6
PubChem CID	11117065
IUPAC Name	4-(2-methylpropoxy)benzene-1,3-dicarbonitrile
Molecular Formula	C12H12N2O
Molecular Weight	200.24
XLogP	2.7
Topological Polar Surface Area	56.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	293

SMILES

CC(C)COC1=C(C=C(C=C1)C#N)C#N

InChI

InChI=1S/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3

InChIKey

CTQZRQNRVCZKOE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 161718-81-6

CID: 11117065

Formula: C12H12N2O

MW: 200.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.24
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	200.094963011
Monoisotopic Mass	200.094963011
Topological Polar Surface Area	56.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	293
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