CAS RN: 61855-43-4
6-FLUORO-2,2,4-TRIMETHYL-1,2,3,4-TETRAHYDROQUINOLINE(WXFC0838)
- Product code: SSC-170825
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Beijing | Inquiry |
61855-43-4 / 6-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
Basic Information
CAS
61855-43-4
Multi CAS
No
Molecular Formula
C12FH16N
Molecular Weight
193.260000
Exact Mass
193.126678
InChI
InChI=1S/C12H16FN/c1-8-7-12(2,3)14-11-5-4-9(13)6-10(8)11/h4-6,8,14H,7H2,1-3H3
InChIKey
KYJMCSGXJLHJBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.13
TPSA
12.03
LogP / Solubility
WLOGP
3.52
MLOGP
3.1
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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