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Ketoconazole Impurity 4

CAT: 1596-AR-K01033-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-K01033-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170210-39-6
Synonyms
((2R,4R) -2- (bromomethyl) -2- (2,4-dichlorophenyl) -1,3-dioxolan-4-yl) methylbenzoate
Molecular Formula
C18H15BrCl2O4
Molecular Weight
446.12
API Name
Ketoconazole

Chemical Information

1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, 4-benzoate, (2R,4R)-rel-
CAS Number170210-39-6
PubChem CID1390983
IUPAC Name[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
Molecular FormulaC18H15BrCl2O4
Molecular Weight446.1
XLogP4.8
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity460
SMILES
C1[C@@H](O[C@@](O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/m0/s1
InChIKey
OXUPOIXSQGXRGF-KSSFIOAISA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, 4-benzoate, (2R,4R)-rel-
CAS: 170210-39-6
CID: 1390983
Formula: C18H15BrCl2O4
MW: 446.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.1
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass443.95308
Monoisotopic Mass443.95308
Topological Polar Surface Area44.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity460
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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