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5-Oxo Pitavastatin

CAT: 0572-TRC-O864350-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O864350-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
222306-15-2
Synonyms
(3R,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3-hydroxy-5-oxo-6-heptenoic Acid
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O[C@@H](CC(=O)O)CC(=O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4
Molecular Formula
C25 H22 F N O4
Molecular Weight
419.44
InChI
InChI=1S/C25H22FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,19,29H,5-6,13-14H2,(H,30,31)/b12-11+/t19-/m1/s1
Additionnal Information
IUPAC name: (E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3-hydroxy-5-oxohept-6-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(3R,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3-hydroxy-5-oxo-6-heptenoic acid
CAS Number222306-15-2
PubChem CID57574064
IUPAC Name(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3-hydroxy-5-oxohept-6-enoic acid
Molecular FormulaC25H22FNO4
Molecular Weight419.4
XLogP3.4
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity670
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/C(=O)C[C@H](CC(=O)O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H22FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,19,29H,5-6,13-14H2,(H,30,31)/b12-11+/t19-/m1/s1
InChIKey
GSCOCVOFYBEZGB-TZZQJPOUSA-N
Chemical Structure
2D Structure
2D structure of (3R,6E)-7-(2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3-hydroxy-5-oxo-6-heptenoic acid
CAS: 222306-15-2
CID: 57574064
Formula: C25H22FNO4
MW: 419.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass419.15328635
Monoisotopic Mass419.15328635
Topological Polar Surface Area87.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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