CAS RN: 31677-93-7
Bupropion Hydrochloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: ICTB3649
- Purity/Analytical Methods: >98.0%(T)(HPLC)
31677-93-7 / 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrochloride
Basic Information
CAS
31677-93-7
Multi CAS
Yes
Molecular Formula
C13H19CL2NO
Molecular Weight
276.200000
Exact Mass
275.084370
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
InChIKey
HEYVINCGKDONRU-UHFFFAOYSA-N
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
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