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Deutetrabenazine Impurity 34

CAT: 1299-RM-D193034-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D193034-01Size:10 mg
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CAS Number
1214267-46-5
Synonyms
10-hydroxy-3-isobutyl-9-methoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
Molecular Formula
C18H25NO3
Molecular Weight
303.4
Target Alternative Name
Deutetrabenazine

Chemical Information

US12565495, Comparative Example 38
CAS Number1214267-46-5
PubChem CID59272807
IUPAC Name10-hydroxy-9-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
Molecular FormulaC18H25NO3
Molecular Weight303.4
XLogP2.6
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity411
SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)O)OC
InChI
InChI=1S/C18H25NO3/c1-11(2)6-13-10-19-5-4-12-7-18(22-3)17(21)8-14(12)15(19)9-16(13)20/h7-8,11,13,15,21H,4-6,9-10H2,1-3H3
InChIKey
BYXXYAARZQFEGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of US12565495, Comparative Example 38
CAS: 1214267-46-5
CID: 59272807
Formula: C18H25NO3
MW: 303.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass303.18344366
Monoisotopic Mass303.18344366
Topological Polar Surface Area49.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity411
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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