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6-Chloro Voriconazole

CAT: 1596-AR-V01836-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V01836-01Size:50 Units
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CAS Number
188416-35-5
Synonyms
3- (6-chloro-5-fluoropyrimidin-4-yl) -2- (2,4-difluorophenyl) butan-2-ol hydrochloride; (2r,3s/2s,3r) -3- (4-chloro-5-fluoro-6-pyrimidinyl) -2- (2,4-difluorophenyl) butan-2-ol hydrochloride; Voriconazole (RR, SS) -6-Chloro Impurity; rac-6-Chloro Voriconazole
Molecular Formula
C16H13ClF3N5O
Molecular Weight
383.76
API Name
Voriconazole

Chemical Information

6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CAS Number188416-35-5
PubChem CID11036392
IUPAC Name3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.75
XLogP2.5
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity481
SMILES
CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
InChIKey
BQDLXFABVRRDFU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CAS: 188416-35-5
CID: 11036392
Formula: C16H13ClF3N5O
MW: 383.75
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.75
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass383.0760722
Monoisotopic Mass383.0760722
Topological Polar Surface Area76.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity481
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
006750Rac-6-Chloro Voriconazole
CS-O-08451Voriconazole (RR, beta) -6-Chloro Impurity-rac-6-Chloro Voriconazole
TRC-C424205-2.5Grac-6-Chloro Voriconazole Hydrochloride
A4320-5.1Voriconazole
TRC-V759995-1G(±)-Voriconazole
PC110423(±) -Voriconazole

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