Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1175271-71-2 / 8-(trifluoromethyl)-2H-isoquinolin-3-one
8-(Trifluoromethyl)isoquinolin-3-ol | MFCD22380393 | 8-(trifluoromethyl)-2H-isoquinolin-3-one
Basic Information
CAS
1175271-71-2
Multi CAS
Yes
Molecular Formula
C10H6F3NO
Molecular Weight
213.160000
Exact Mass
213.040148
SMILES
C1=CC2=CC(=O)NC=C2C(=C1)C(F)(F)F
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-4-9(15)14-5-7(6)8/h1-5H,(H,14,15)
InChIKey
GHLCOMBXKHUYLA-UHFFFAOYSA-N
Synonyms
8-(Trifluoromethyl)isoquinolin-3-ol
MFCD22380393
8-(trifluoromethyl)-2H-isoquinolin-3-one
8-(TRIFLUOROMETHYL)-2,3-DIHYDROISOQUINOLIN-3-ONE
SCHEMBL2749000
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.57
TPSA
32.86
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
1
Consensus LogP
1.93
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.21
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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