CAS RN: 1892599-91-5
(3R)-4-(4-Fluorobenzoyl)-3-methyl-2-piperazinone
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.20250321 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1892599-91-5
- Purity/Analytical Methods: >99.0%
1892599-91-5 / (3R)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
Basic Information
CAS
1892599-91-5
Multi CAS
No
Molecular Formula
C12H13FN2O2
Molecular Weight
236.240000
Exact Mass
236.096106
SMILES
C[C@@H]1C(=O)NCCN1C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H13FN2O2/c1-8-11(16)14-6-7-15(8)12(17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,16)/t8-/m1/s1
InChIKey
AQZWJFPJSVTKEQ-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.91
TPSA
49.41
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
1
Consensus LogP
0.83
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.6
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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