Crisaborole Ethoxy Impurity

CAT: 1596-AR-C05464-02Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C05464-02Size:50 Units

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CAS Number

2585046-70-2

Synonyms

4- (4-Bromo-3- ((1-ethoxyethoxy) methyl) phenoxy) benzonitrile

Molecular Formula

C18H18BrNO3

Molecular Weight

376.6

API Name

Crisaborole

Chemical Information

4-(4-Bromo-3-((1-ethoxyethoxy)methyl)phenoxy)benzonitrile

CAS Number	2585046-70-2
PubChem CID	170993161
IUPAC Name	4-[4-bromo-3-(1-ethoxyethoxymethyl)phenoxy]benzonitrile
Molecular Formula	C18H18BrNO3
Molecular Weight	376.2
XLogP	4.3
Topological Polar Surface Area	51.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	23
Formal Charge	0
Complexity	389

SMILES

CCOC(C)OCC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)Br

InChI

InChI=1S/C18H18BrNO3/c1-3-21-13(2)22-12-15-10-17(8-9-18(15)19)23-16-6-4-14(11-20)5-7-16/h4-10,13H,3,12H2,1-2H3

InChIKey

RKYFJEKGOCKKDC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2585046-70-2

CID: 170993161

Formula: C18H18BrNO3

MW: 376.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	376.2
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	375.04701
Monoisotopic Mass	375.04701
Topological Polar Surface Area	51.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes