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(+)-alpha-Acetylmethadol Hydrochloride

CAT: 0572-TRC-A186320-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A186320-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53757-35-0
Synonyms
(+)-alpha-Acetylmethadol Hydrochloride; Benzeneethanol, β-[(2R)-2-(dimethylamino)propyl]-α-ethyl-β-phenyl-, 1-acetate, hydrochloride (1:1), (αR)-; Benzeneethanol, β-[(2R)-2-(dimethylamino)propyl]-α-ethyl-β-phenyl-, acetate (ester), hydrochloride, (αR)- (9CI); Benzeneethanol, β-[2-(dimethylamino
Hazard Statement
No Data Available
Smiles
Cl.CC[C@@H](OC(=O)C)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2
Molecular Formula
C23 H31 N O2 . Cl H
Molecular Weight
389.959
InChI
InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m1./s1
Additionnal Information
IUPAC name: [(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

alpha-Acetylmethadol hydrochloride
CAS Number53757-35-0
PubChem CID201444
IUPAC Name[(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate;hydrochloride
Molecular FormulaC23H32ClNO2
Molecular Weight390.0
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity404
SMILES
CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl
InChI
InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m1./s1
InChIKey
UXBPQRGCVJOTNT-TVNLMDKXSA-N
Chemical Structure
2D Structure
2D structure of alpha-Acetylmethadol hydrochloride
CAS: 53757-35-0
CID: 201444
Formula: C23H32ClNO2
MW: 390.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass389.2121570
Monoisotopic Mass389.2121570
Topological Polar Surface Area29.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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