Leflunomide Impurity D

CAT: 1596-AR-L01300-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-L01300-06Size:250 Units

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CAS Number

42831-50-5

Synonyms

5-methylisoxazole-4-carboxylicacid;5-Methyl-4-isoxazolecarboxylic Acid; Leflunomide EP Impurity D

Molecular Formula

C5H5NO3

Molecular Weight

127.1

API Name

Leflunomide

Chemical Information

5-Methylisoxazole-4-carboxylic acid

CAS Number	42831-50-5
PubChem CID	1425240
IUPAC Name	5-methyl-1,2-oxazole-4-carboxylic acid
Molecular Formula	C5H5NO3
Molecular Weight	127.10
XLogP	0.3
Topological Polar Surface Area	63.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	125

SMILES

CC1=C(C=NO1)C(=O)O

InChI

InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)

InChIKey

VQBXUKGMJCPBMF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42831-50-5

CID: 1425240

Formula: C5H5NO3

MW: 127.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.10
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	127.026943022
Monoisotopic Mass	127.026943022
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	125
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