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CAS 1189725-26-5 BUPROPION-D9 HYDROCHLORIDE molecular structure lightbox
CAS RN: 1189725-26-5

BUPROPION-D9 HYDROCHLORIDE

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Batchno.20251012 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1189725-26-5
  • Purity/Analytical Methods: >99.0%
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1189725-26-5 / 1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride

DTXSID60661833 | 1-(3-Chlorophenyl)-2-((1,1-di(methyl-d3)ethyl-2,2,2-d3)amino)-1-propanone-3,3,3-d3 monohydrochloride | 1-(3-chlorophenyl)-2-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-1-propanone-3,3,3-d3 monohydrochloride

Standard CAS: 1189725-26-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189725-26-5
Multi CAS
Yes
Molecular Formula
C13H19Cl2NO
Molecular Weight
285.250000
Exact Mass
284.140860
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(C)C(=O)C1=CC(=CC=C1)Cl.Cl
InChI
InChI=1S/C13H18ClNO.ClH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H/i2D3,3D3,4D3;
InChIKey
HEYVINCGKDONRU-WWMMTMLWSA-N
Synonyms
DTXSID60661833 1-(3-Chlorophenyl)-2-((1,1-di(methyl-d3)ethyl-2,2,2-d3)amino)-1-propanone-3,3,3-d3 monohydrochloride 1-(3-chlorophenyl)-2-[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]-1-propanone-3,3,3-d3 monohydrochloride RefChem:1054151 DTXCID701775122

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.38
TPSA
29.1

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
3.72
Consensus LogP
3.57
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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