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Tetrabenazine impurity 3

CAT: 0804-HY-W076305-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W076305-01Size:100 mg
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Description
Tetrabenazine impurity 3 is an impurity of Tetrabenazine.
CAS Number
19328-35-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
96.98
Smiles
O=C1C(CCCC)CN2CCC3=CC(OC)=C(OC)C=C3C2C1
Molecular Formula
C19H27NO3
Molecular Weight
317.43
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

3-Butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CAS Number19328-35-9
PubChem CID317154
IUPAC Name3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
Molecular FormulaC19H27NO3
Molecular Weight317.4
XLogP3.2
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity413
SMILES
CCCCC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
InChI
InChI=1S/C19H27NO3/c1-4-5-6-14-12-20-8-7-13-9-18(22-2)19(23-3)10-15(13)16(20)11-17(14)21/h9-10,14,16H,4-8,11-12H2,1-3H3
InChIKey
CXDIPZOEHIFPBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CAS: 19328-35-9
CID: 317154
Formula: C19H27NO3
MW: 317.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass317.19909372
Monoisotopic Mass317.19909372
Topological Polar Surface Area38.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity413
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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