Ozanimod Impurity 9

CAT: 1299-RM-O260109-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O260109-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1306763-50-7

Synonyms

4-cyano-3-isopropoxybenzoic acid

Molecular Formula

C11H11NO3

Molecular Weight

205.21

Target Alternative Name

Ozanimod

Product Name Synonym

4-cyano-3-isopropoxybenzoic acid

Chemical Information

Ozanimod Impurity 9

CAS Number	1306763-50-7
PubChem CID	67195138
IUPAC Name	4-cyano-3-propan-2-yloxybenzoic acid
Molecular Formula	C11H11NO3
Molecular Weight	205.21
XLogP	1.9
Topological Polar Surface Area	70.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	279

SMILES

CC(C)OC1=C(C=CC(=C1)C(=O)O)C#N

InChI

InChI=1S/C11H11NO3/c1-7(2)15-10-5-8(11(13)14)3-4-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)

InChIKey

HZSSNNNWVOFRLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1306763-50-7

CID: 67195138

Formula: C11H11NO3

MW: 205.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.21
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	205.07389321
Monoisotopic Mass	205.07389321
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	279
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