CAS RN: 22311-71-3
4-FURAN-2-YLMETHYLENE-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID
- Product code: SSC-108721
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 | Hong Kong | Inquiry |
22311-71-3 / (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
Basic Information
CAS
22311-71-3
Multi CAS
No
Molecular Formula
C19H15NO3
Molecular Weight
305.300000
Exact Mass
305.105193
SMILES
C1C/C(=C/C2=CC=CO2)/C3=NC4=CC=CC=C4C(=C3C1)C(=O)O
InChI
InChI=1S/C19H15NO3/c21-19(22)17-14-7-1-2-9-16(14)20-18-12(5-3-8-15(17)18)11-13-6-4-10-23-13/h1-2,4,6-7,9-11H,3,5,8H2,(H,21,22)/b12-11-
InChIKey
JEPMFTHJOIMUBS-QXMHVHEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.22
TPSA
63.33
LogP / Solubility
WLOGP
4.4
MLOGP
3.89
XLogP3
3.6
Consensus LogP
3.96
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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