![CAS 145704-80-9 3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidine-2,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/145704-80-9.gif)
CAS RN: 145704-80-9
3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidine-2,4-dione
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.20260430 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS145704-80-9
- Purity/Analytical Methods: >99.0%
145704-80-9 / 3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidine-2,4-dione
Basic Information
CAS
145704-80-9
Multi CAS
No
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
SMILES
C[C@H](C1=CC=CC=C1)N2CC(=O)C(C2=O)(C)C
InChI
InChI=1S/C14H17NO2/c1-10(11-7-5-4-6-8-11)15-9-12(16)14(2,3)13(15)17/h4-8,10H,9H2,1-3H3/t10-/m1/s1
InChIKey
ADMUDBDDWUZHPO-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.36
TPSA
37.38
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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