CAS RN: 565167-98-8
4-(2-CHLORO-6-FLUORO-BENZYLIDENE)-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID
- Product code: SSC-164482
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 | Hong Kong | Inquiry |
565167-98-8 / 4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Basic Information
CAS
565167-98-8
Multi CAS
Yes
Molecular Formula
C21H15CLFNO2
Molecular Weight
367.800000
Exact Mass
367.077535
InChI
InChI=1S/C21H15ClFNO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+
InChIKey
IQSZSIBCBOQZIZ-VAWYXSNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
100.92
TPSA
50.19
LogP / Solubility
WLOGP
5.6
MLOGP
4.95
XLogP3
5.2
Consensus LogP
5.25
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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