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DO34 analog

CAT: 0013-GTR19206026-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206026-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DO34 analog
CAS Number
2098969-71-0
Product Name Alternative
DO34 analog, DO-34 analog, DAGL
Purity
98.99% (May vary between batches)
Solubility
DMSO:55 mg/mL (103.47 mM)
Smiles
CC (C) (C) OC (=O) N1CCN (C (Cc2ccccc2) C1) C (=O) n1ncc (n1) -c1ccc (OC (F) (F) F) cc1
Molecular Formula
C26H28F3N5O4
Molecular Weight
531.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylate
CAS Number2098969-71-0
PubChem CID129201716
IUPAC Nametert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylate
Molecular FormulaC26H28F3N5O4
Molecular Weight531.5
XLogP5.7
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity810
SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)32-13-14-33(20(17-32)15-18-7-5-4-6-8-18)23(35)34-30-16-22(31-34)19-9-11-21(12-10-19)37-26(27,28)29/h4-12,16,20H,13-15,17H2,1-3H3
InChIKey
ZCLTTXIIPQGUKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylate
CAS: 2098969-71-0
CID: 129201716
Formula: C26H28F3N5O4
MW: 531.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.5
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass531.20933888
Monoisotopic Mass531.20933888
Topological Polar Surface Area89.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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