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58-46-8 | Tetrabenazine
CAS No: 58-46-8 Catalog No: AG003UMF MDL No:MFCD00042740
Product Description
Catalog Number:
AG003UMF
Chemical Name:
Tetrabenazine
CAS Number:
58-46-8
Molecular Formula:
C19H27NO3
Molecular Weight:
317.4226
MDL Number:
MFCD00042740
IUPAC Name:
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
InChI:
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
InChI Key:
MKJIEFSOBYUXJB-UHFFFAOYSA-N
SMILES:
COc1cc2c(cc1OC)CCN1C2CC(=O)C(C1)CC(C)C
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.199g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.429g/mol
Monoisotopic Mass:
317.199g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
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