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CAS 192374-14-4 (S,S)-Hydroxy Bupropion molecular structure lightbox
CAS RN: 192374-14-4

(S,S)-Hydroxy Bupropion

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Batchno.20260201 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS192374-14-4
  • Purity/Analytical Methods: >99.0%
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192374-14-4 / (2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

Standard CAS: 192374-14-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
192374-14-4
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKey
RCOBKSKAZMVBHT-TVQRCGJNSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.98
TPSA
41.49

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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