CAS RN: 128948-45-8
2H-Pyrrol-2-one, 3-acetyl-1,5-dihydro-4-hydroxy-5-methyl-, (S)- (9CI)
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.20250712 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS128948-45-8
- Purity/Analytical Methods: >99.0%
128948-45-8 / (2S)-4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one
Basic Information
CAS
128948-45-8
Multi CAS
No
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
C[C@H]1C(=C(C(=O)N1)C(=O)C)O
InChI
InChI=1S/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,10H,1-2H3,(H,8,11)/t3-/m0/s1
InChIKey
RRIKLNGQMTWPLJ-VKHMYHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
37.94
TPSA
66.4
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.09
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very 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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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