CAS RN: 1704069-49-7
2,2,2-trifluoroacetic acid coMpound with (4-(1-(piperazin-1-yl)ethyl)phenyl)boronic acid (1:1)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250821 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704069-49-7
- Purity/Analytical Methods: >99.0%
1704069-49-7 / [4-(1-piperazin-1-ylethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
1704069-49-7
Multi CAS
No
Molecular Formula
C14H20BF3N2O4
Molecular Weight
348.130000
Exact Mass
348.146822
SMILES
B(C1=CC=C(C=C1)C(C)N2CCNCC2)(O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H19BN2O2.C2HF3O2/c1-10(15-8-6-14-7-9-15)11-2-4-12(5-3-11)13(16)17;3-2(4,5)1(6)7/h2-5,10,14,16-17H,6-9H2,1H3;(H,6,7)
InChIKey
IKJQWXQYNQQZAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
82.82
TPSA
93.03
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.01
XLogP3
-0.03
Consensus LogP
-0.02
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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