CAS RN: 3539-42-2
4,4′-Isopropylidenediphenoxyacetic Acid
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-142383
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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
3539-42-2 / 2-[4-[2-[4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
Basic Information
CAS
3539-42-2
Multi CAS
Yes
Molecular Formula
C19H20O6
Molecular Weight
344.400000
Exact Mass
344.125988
InChI
InChI=1S/C19H20O6/c1-19(2,13-3-7-15(8-4-13)24-11-17(20)21)14-5-9-16(10-6-14)25-12-18(22)23/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
ZYGPJSLWIIMUMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.27
TPSA
93.06
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3.8
Consensus LogP
3.11
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
