CAS RN: 22095-98-3
1,4-Phenylene Bis(4-aminobenzoate)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-106292
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: >97%
- 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 | >97% | 0 Out of Stock | Beijing | Inquiry |
22095-98-3 / [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
Basic Information
CAS
22095-98-3
Multi CAS
No
Molecular Formula
C20H16N2O4
Molecular Weight
348.400000
Exact Mass
348.111007
SMILES
C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N)N
InChI
InChI=1S/C20H16N2O4/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h1-12H,21-22H2
InChIKey
FPXWISWMBLVKOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.07
TPSA
104.64
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
