CAS RN: 50-42-0
Adiphenine Hydrochloride
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260206 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: ICTA2498
- Purity/Analytical Methods: >98.0%(T)(HPLC)
50-42-0 / 2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochloride
Basic Information
CAS
50-42-0
Multi CAS
Yes
Molecular Formula
C20H26CLNO2
Molecular Weight
347.900000
Exact Mass
347.165207
InChI
InChI=1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
InChIKey
LKPINBXAWIMZCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.72
TPSA
29.54
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
4.13
Consensus LogP
3.97
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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