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(S)-Methadone Hydrochloride

CAT: 0572-TRC-M225885-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M225885-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15284-15-8
Synonyms
3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride (1:1), (6S)-; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (6S)- (9CI); 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (S)- (8CI); d-Methadone hydrochloride; Dextromethadone hydrochloride; (S)-Methadone hydrochloride
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Purity
>95% (HPLC)
Smiles
Cl.CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2
Molecular Formula
C21 H27 N O . Cl H
Molecular Weight
345.91
InChI
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m0./s1
Additionnal Information
IUPAC name: (6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Esmethadone Hydrochloride
CAS Number15284-15-8
PubChem CID20055402
IUPAC Name(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride
Molecular FormulaC21H28ClNO
Molecular Weight345.9
Topological Polar Surface Area20.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity346
SMILES
CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl
InChI
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m0./s1
InChIKey
FJQXCDYVZAHXNS-LMOVPXPDSA-N
Chemical Structure
2D Structure
2D structure of Esmethadone Hydrochloride
CAS: 15284-15-8
CID: 20055402
Formula: C21H28ClNO
MW: 345.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass345.1859422
Monoisotopic Mass345.1859422
Topological Polar Surface Area20.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity346
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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