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CAS RN: 1346598-81-9
1-Acetyl-4-(2,4-difluorobenzyl)piperazine-d8
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.20250303 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1346598-81-9
- Purity/Analytical Methods: >99.0%
1346598-81-9 / 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanone
Basic Information
CAS
1346598-81-9
Multi CAS
No
Molecular Formula
C13H16F2N2O
Molecular Weight
262.320000
Exact Mass
262.173283
SMILES
[2H]C1(C(N(C(C(N1CC2=C(C=C(C=C2)F)F)([2H])[2H])([2H])[2H])C(=O)C)([2H])[2H])[2H]
InChI
InChI=1S/C13H16F2N2O/c1-10(18)17-6-4-16(5-7-17)9-11-2-3-12(14)8-13(11)15/h2-3,8H,4-7,9H2,1H3
InChIKey
IPZKCIJUGHKLOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.89
TPSA
23.55
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1.2
Consensus LogP
1.42
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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