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β-Naltrexamine dihydrochloride

CAT: 0013-GTR19258870-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258870-01Size:1 mg
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Description
β-Naltrexamine dihydrochloride is an orally administered, irreversible opioid receptor antagonist. Its derivatives exhibit optimised subtype selectivity and can be used for pain research.
CAS Number
63463-07-0
Product Name Alternative
βNaltrexaminedihydrochloride
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Purity
95.98% (May vary between batches)
Smiles
O[C@]12[C@@]34C5=C (C[C@@]2 ([H]) N (CC4) CC6CC6) C=CC (O) =C5O[C@@]3 ([H]) [C@@H] (CC1) N.Cl.Cl
Molecular Formula
C20H28Cl2N2O3
Molecular Weight
415.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CAS Number63463-07-0
PubChem CID71515138
IUPAC Name(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
Molecular FormulaC20H28Cl2N2O3
Molecular Weight415.4
Topological Polar Surface Area79
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity583
SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1N)OC5=C(C=C4)O)O.Cl.Cl
InChI
InChI=1S/C20H26N2O3.2ClH/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11;;/h3-4,11,13,15,18,23-24H,1-2,5-10,21H2;2*1H/t13-,15-,18+,19+,20-;;/m1../s1
InChIKey
SSGFGQADNFLCTP-ISQOWWGJSA-N
Chemical Structure
2D Structure
2D structure of (4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CAS: 63463-07-0
CID: 71515138
Formula: C20H28Cl2N2O3
MW: 415.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight415.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass414.1476981
Monoisotopic Mass414.1476981
Topological Polar Surface Area79 Ų
Heavy Atom Count27
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes