Crisaborole Dimer Impurity

CAT: 1596-AR-C08448-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C08448-01Size:10 Units

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CAS Number

2254541-79-0

Synonyms

4,4'- ((2,2'-Bis (hydroxymethyl) -[1,1'-biphenyl]-4,4'-diyl) bis (oxy) ) dibenzonitrile

Molecular Formula

C28H20N2O4

Molecular Weight

448.48

API Name

Crisaborole

Chemical Information

Crisaborole diamer

CAS Number	2254541-79-0
PubChem CID	142489955
IUPAC Name	4-[4-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenoxy]benzonitrile
Molecular Formula	C28H20N2O4
Molecular Weight	448.5
XLogP	4.3
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	34
Formal Charge	0
Complexity	663

SMILES

C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)C#N)CO)CO

InChI

InChI=1S/C28H20N2O4/c29-15-19-1-5-23(6-2-19)33-25-9-11-27(21(13-25)17-31)28-12-10-26(14-22(28)18-32)34-24-7-3-20(16-30)4-8-24/h1-14,31-32H,17-18H2

InChIKey

UWNXSZBSYAINRD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2254541-79-0

CID: 142489955

Formula: C28H20N2O4

MW: 448.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	448.5
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	448.14230712
Monoisotopic Mass	448.14230712
Topological Polar Surface Area	107 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	663
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