CAS RN: 1893330-54-5
3-Methyl-7-(trifluoromethyl)-1-isoquinolinol
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.20260520 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1893330-54-5
- Purity/Analytical Methods: >99.0%
1893330-54-5 / 3-methyl-7-(trifluoromethyl)-2H-isoquinolin-1-one
Basic Information
CAS
1893330-54-5
Multi CAS
No
Molecular Formula
C11H8F3NO
Molecular Weight
227.180000
Exact Mass
227.055798
SMILES
CC1=CC2=C(C=C(C=C2)C(F)(F)F)C(=O)N1
InChI
InChI=1S/C11H8F3NO/c1-6-4-7-2-3-8(11(12,13)14)5-9(7)10(16)15-6/h2-5H,1H3,(H,15,16)
InChIKey
NZVFCGPIZPRTBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.31
TPSA
32.86
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.6
Consensus LogP
2.66
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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