![CAS 726157-44-4 3-(4-DIETHYLAMINO-BENZYLIDENE)-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2184010.gif)
CAS RN: 726157-44-4
3-(4-DIETHYLAMINO-BENZYLIDENE)-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID
- Product code: SSC-182121
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 | Hong Kong | Inquiry |
726157-44-4 / 3-[[4-(diethylamino)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Basic Information
CAS
726157-44-4
Multi CAS
Yes
Molecular Formula
C24H24N2O2
Molecular Weight
372.500000
Exact Mass
372.183778
InChI
InChI=1S/C24H24N2O2/c1-3-26(4-2)18-12-9-16(10-13-18)15-17-11-14-20-22(24(27)28)19-7-5-6-8-21(19)25-23(17)20/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,27,28)/b17-15+
InChIKey
CCZRNQOQPNJJIP-BMRADRMJSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
114.9
TPSA
53.43
LogP / Solubility
WLOGP
5.27
MLOGP
4.65
XLogP3
4.8
Consensus LogP
4.91
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
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
Yes
Log Kp (skin permeation)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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