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(DHQ) 2PHAL

CAT: 0931-TYD-00787-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0931-TYD-00787-02Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140924-50-1
Bioactivity
(DHQ) 2PHAL (Hydroquinine 1,4-phthalazinediyl diether; 1,4-Bis (dihydroquinine) phthalazine) serves as a chiral ligand in asymmetric dihydroxylation reactions.
Smiles
CC[C@@H]1[C@@]2([H])CC[N@@](C1)[C@](C2)([H])[C@H](OC3=NN=C(C4=C3C=CC=C4)O[C@@H]([C@]5([H])C[C@]6([H])CC[N@]5C[C@@H]6CC)C7=CC=NC8=C7C=C(OC)C=C8)C9=C(C=C(OC)C=C%10)C%10=NC=C9
Molecular Formula
C48H54N6O4
Molecular Weight
778.9802
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Dhq)2phal
CAS Number140924-50-1
PubChem CID10963812
IUPAC Name1,4-bis[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
Molecular FormulaC48H54N6O4
Molecular Weight779.0
XLogP8.8
Topological Polar Surface Area95
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count58
Formal Charge0
Complexity1250
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC
InChI
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1
InChIKey
YUCBLVFHJWOYDN-PDNPBWJSSA-N
Chemical Structure
2D Structure
2D structure of (Dhq)2phal
CAS: 140924-50-1
CID: 10963812
Formula: C48H54N6O4
MW: 779.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight779.0
XLogP38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass778.42065423
Monoisotopic Mass778.42065423
Topological Polar Surface Area95 Ų
Heavy Atom Count58
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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