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PX20606 trans racemate

CAT: 0013-GTR19205050-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205050-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PX20606 trans racemate
CAS Number
1268244-85-4
Field of Research
Cell Biology, Metabolism Research
Smiles
OC (=O) c1ccc (cc1) [C@@H]1C[C@H]1c1ccc (OCc2c (onc2-c2c (Cl) cccc2Cl) C2CC2) cc1Cl
Molecular Formula
C29H22Cl3NO4
Molecular Weight
554.85
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

rel-(+)-4-((1R,2R)-2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid
CAS Number1268244-85-4
PubChem CID91754483
IUPAC Name4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
Molecular FormulaC29H22Cl3NO4
Molecular Weight554.8
XLogP7.6
Topological Polar Surface Area72.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity796
SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)[C@@H]5C[C@H]5C6=CC=C(C=C6)C(=O)O)Cl
InChI
InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)/t20-,21-/m0/s1
InChIKey
XBUXXJUEBFDQHD-SFTDATJTSA-N
Chemical Structure
2D Structure
2D structure of rel-(+)-4-((1R,2R)-2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid
CAS: 1268244-85-4
CID: 91754483
Formula: C29H22Cl3NO4
MW: 554.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.8
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass553.061441
Monoisotopic Mass553.061441
Topological Polar Surface Area72.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity796
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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TAC24485-01PX20606 trans racemate
HY-100443A-01Trans-PX20606
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MBS5753748-01(-)-PX20606 trans isomer
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