CAS RN: 721413-92-9
4-BENZYLIDENE-2-METHYL-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID
- Product code: SSC-181681
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 | Beijing | Inquiry |
721413-92-9 / 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
Basic Information
CAS
721413-92-9
Multi CAS
Yes
Molecular Formula
C22H19NO2
Molecular Weight
329.400000
Exact Mass
329.141579
InChI
InChI=1S/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)
InChIKey
ATJAFMBXOWIHEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
100.5
TPSA
50.19
LogP / Solubility
WLOGP
5.06
MLOGP
4.46
XLogP3
4.7
Consensus LogP
4.74
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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