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trans-Hydroxy Praziquantel

CAT: 0572-TRC-H952405-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952405-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134924-71-3
Synonyms
1,2,3,6,7,11b-Hexahydro-2-[(cis-4-hydroxycyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one; trans-1,2,3,6,7,11b-Hexahydro-2-[(4-hydroxycyclohexyl)carbonyl]- 4H-pyrazino[2,1-a]isoquinolin-4-one;
Hazard Statement
Harmful to aquatic life.
Purity
>95% (HPLC)
Smiles
O=C1N2CCC3=CC=CC=C3C2CN(C([C@H]4CC[C@H](O)CC4)=O)C1
Molecular Formula
C19H24N2O3
Molecular Weight
328.41
InChI
InChI=1S/C19H24N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14-15,17,22H,5-12H2/t14-,15-,17?
Additionnal Information
IUPAC name: 2-((1r,4r)-4-hydroxycyclohexane-1-carbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Hydroxypraziquantel

metabolite of praziquantel; structure given in first source

CAS Number134924-71-3
PubChem CID173759
IUPAC Name2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
Molecular FormulaC19H24N2O3
Molecular Weight328.4
XLogP1.1
Topological Polar Surface Area60.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity501
SMILES
C1CC(CCC1C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2)O
InChI
InChI=1S/C19H24N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14-15,17,22H,5-12H2
InChIKey
OKTGUGBZQBTMHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxypraziquantel
CAS: 134924-71-3
CID: 173759
Formula: C19H24N2O3
MW: 328.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass328.17869263
Monoisotopic Mass328.17869263
Topological Polar Surface Area60.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity501
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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