CAS RN: 1353971-43-3
2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
- Product code: SSC-043686
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 | Shenzhen | Inquiry |
1353971-43-3 / 2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
Basic Information
CAS
1353971-43-3
Multi CAS
No
Molecular Formula
C18H17ClFNO2
Molecular Weight
333.800000
Exact Mass
333.093185
SMILES
CC1(CC(NC2=C1C=C(C=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl)C
InChI
InChI=1S/C18H17ClFNO2/c1-18(2)9-16(10-3-5-14(20)13(19)8-10)21-15-6-4-11(17(22)23)7-12(15)18/h3-8,16,21H,9H2,1-2H3,(H,22,23)
InChIKey
MCYNICKTSTXAFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.82
TPSA
49.33
LogP / Solubility
WLOGP
5.01
MLOGP
4.43
XLogP3
5
Consensus LogP
4.81
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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