![CAS 380574-48-1 3-(3,4-DICHLORO-BENZYLIDENE)-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1448829(1).gif)
CAS RN: 380574-48-1
3-(3,4-DICHLORO-BENZYLIDENE)-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID
- Product code: SSC-145550
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 |
380574-48-1 / 3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Basic Information
CAS
380574-48-1
Multi CAS
Yes
Molecular Formula
C20H13CL2NO2
Molecular Weight
370.200000
Exact Mass
369.032334
InChI
InChI=1S/C20H13Cl2NO2/c21-15-8-5-11(10-16(15)22)9-12-6-7-14-18(20(24)25)13-3-1-2-4-17(13)23-19(12)14/h1-5,8-10H,6-7H2,(H,24,25)/b12-9+
InChIKey
SUQNGDIEEBYGGF-FMIVXFBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
101.36
TPSA
50.19
LogP / Solubility
WLOGP
5.73
MLOGP
5.06
XLogP3
5.2
Consensus LogP
5.33
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-0.91
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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