![CAS 887565-40-4 4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)BENZOIC ACID HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887565-40-4.gif)
CAS RN: 887565-40-4
4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)BENZOIC ACID HCL
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.20250316 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS887565-40-4
- Purity/Analytical Methods: >99.0%
887565-40-4 / 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid
Basic Information
CAS
887565-40-4
Multi CAS
Yes
Molecular Formula
C15F3H19N2O2
Molecular Weight
316.320000
Exact Mass
316.139862
InChI
InChI=1S/C15H19F3N2O2/c1-2-19-5-7-20(8-6-19)10-12-4-3-11(14(21)22)9-13(12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3,(H,21,22)
InChIKey
DXGMLYMAPAJISM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.79
TPSA
43.78
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
0.1
Consensus LogP
1.63
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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