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Itraconazole Dioxolonyl Impurity

CAT: 1299-RM-I032611-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I032611-01Size:10 mg
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CAS Number
67914-86-7
Synonyms
((2R,4R) -2- ((1H-1,2,4-triazol-1-yl) methyl) -2- (2,4-dichlorophenyl) -1,3-dioxolan-4-yl) methyl methanesulfonate
Molecular Formula
C14H15Cl2N3O5S
Molecular Weight
408.26
Target Alternative Name
Itraconazole
Product Name Synonym
((2R,4R) -2- ((1H-1,2,4-triazol-1-yl) methyl) -2- (2,4-dichlorophenyl) -1,3-dioxolan-4-yl) methyl methanesulfonate

Chemical Information

1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-
CAS Number67914-86-7
PubChem CID1900032
IUPAC Name[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
Molecular FormulaC14H15Cl2N3O5S
Molecular Weight408.3
XLogP1.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity563
SMILES
CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/m1/s1
InChIKey
QIMASXGTWQEFGS-RISCZKNCSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-
CAS: 67914-86-7
CID: 1900032
Formula: C14H15Cl2N3O5S
MW: 408.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.3
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass407.0109471
Monoisotopic Mass407.0109471
Topological Polar Surface Area101 Ų
Heavy Atom Count25
Formal Charge0
Complexity563
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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