CAS RN: 685128-78-3
(5R)-2,2,3-TriMethyl-5-benzyl-4-iMidazolidinone trifluoroacetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS685128-78-3
- Purity/Analytical Methods: >99.0%
685128-78-3 / 5-benzyl-2,2,3-trimethylimidazolidin-4-one;2,2,2-trifluoroacetic acid
Basic Information
CAS
685128-78-3
Multi CAS
Yes
Molecular Formula
C15F3H19N2O3
Molecular Weight
332.320000
Exact Mass
332.134777
InChI
InChI=1S/C13H18N2O.C2HF3O2/c1-13(2)14-11(12(16)15(13)3)9-10-7-5-4-6-8-10;3-2(4,5)1(6)7/h4-8,11,14H,9H2,1-3H3;(H,6,7)
InChIKey
ZGVCKUUGNNAZTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.61
TPSA
69.64
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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