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CAS RN: 379729-49-4
4-(4-DIETHYLAMINO-BENZYLIDENE)-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID
- Product code: SSC-145430
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 |
379729-49-4 / 4-[[4-(diethylamino)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Basic Information
CAS
379729-49-4
Multi CAS
Yes
Molecular Formula
C25H26N2O2
Molecular Weight
386.500000
Exact Mass
386.199428
InChI
InChI=1S/C25H26N2O2/c1-3-27(4-2)19-14-12-17(13-15-19)16-18-8-7-10-21-23(25(28)29)20-9-5-6-11-22(20)26-24(18)21/h5-6,9,11-16H,3-4,7-8,10H2,1-2H3,(H,28,29)
InChIKey
QUWAQVNHTYTWFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
119.51
TPSA
53.43
LogP / Solubility
WLOGP
5.66
MLOGP
5
XLogP3
5.3
Consensus LogP
5.32
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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