CAS RN: 625126-88-7
Isoquinoline, 1,2,3,4-tetrahydro-5-iodo-2-(trifluoroacetyl)-7-(trifluoroMethyl)-
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250816 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINI926892
625126-88-7 / 2,2,2-trifluoro-1-[5-iodo-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Basic Information
CAS
625126-88-7
Multi CAS
No
Molecular Formula
C12F6H8InO
Molecular Weight
423.090000
Exact Mass
422.955480
InChI
InChI=1S/C12H8F6INO/c13-11(14,15)7-3-6-5-20(10(21)12(16,17)18)2-1-8(6)9(19)4-7/h3-4H,1-2,5H2
InChIKey
HXAAPAFOLKDEIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
69.34
TPSA
20.31
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
3.9
Consensus LogP
3.66
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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