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Tolperisone-d10, Hydrochloride , CAS No.1185160-65-9
Basic Description
Synonyms
2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl-d10)-1-propanone Hydrochloride | 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one;hydrochloride | 1185160-65-9 | Tolperisone-d10 (hydrochloride) | DTXSID70662210 | 2-me
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
A labeled Tolperisone, which is a muscle relaxant and an ion channel blocker that regulates regulates ionic currents myelinated axons.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Toluenes Piperidines Beta-amino ketones Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alkyl-phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Toluene - Monocyclic benzene moiety - Beta-aminoketone - Piperidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one;hydrochloride
INCHI
InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H/i3D2,4D2,5D2,10D2,11D2;
InChIKey
ZBUVYROEHQQAKL-XVKVVLOSSA-N
Smiles
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
Isomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])CC(C)C(=O)C2=CC=C(C=C2)C)([2H])[2H])([2H])[2H])[2H].Cl
PubChem CID
45040544
Molecular Weight
291.88
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in CHCl3, CH2Cl2 and Methanol
Melt Point(°C)
176-178°C (lit.)
Molecular Weight
291.880 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
291.217 Da
Monoisotopic Mass
291.217 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
262.000
Isotope Atom Count
10
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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