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ent-Voriconazole

CAT: 0572-TRC-V760005-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V760005-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137234-63-0
Synonyms
4-Pyrimidineethanol, ÃŽ±-(2,4-difluorophenyl)-5-fluoro-ÃŽ²-methyl-ÃŽ±-(1H-1,2,4-triazol-1-ylmethyl)-, (ÃŽ±S,ÃŽ²R)-; 4-Pyrimidineethanol, ÃŽ±-(2,4-difluorophenyl)-5-fluoro-ÃŽ²-methyl-ÃŽ±-(1H-1,2,4-triazol-1-ylmethyl)-, [S-(R*,S*)]-; Voriconazole Imp. D (EP); Voriconazole Related Compound B (USP)
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@H](c1ncncc1F)[C@@](O)(Cn2cncn2)c3ccc(F)cc3F
Molecular Formula
C16 H14 F3 N5 O
Molecular Weight
349.31
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m1/s1
Additionnal Information
IUPAC name: (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(alphaS,betaR)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CAS Number137234-63-0
PubChem CID15230631
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC16H14F3N5O
Molecular Weight349.31
XLogP1.5
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity448
SMILES
C[C@H](C1=NC=NC=C1F)[C@@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m1/s1
InChIKey
BCEHBSKCWLPMDN-HWPZZCPQSA-N
Chemical Structure
2D Structure
2D structure of (alphaS,betaR)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CAS: 137234-63-0
CID: 15230631
Formula: C16H14F3N5O
MW: 349.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.31
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass349.11504457
Monoisotopic Mass349.11504457
Topological Polar Surface Area76.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity448
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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