![CAS 145325-48-0 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/145325-48-0.gif)
CAS RN: 145325-48-0
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251022 | 250mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-056668
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 | Beijing | Inquiry |
145325-48-0 / 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
Basic Information
CAS
145325-48-0
Multi CAS
No
Molecular Formula
C21H22N2O12
Molecular Weight
494.400000
Exact Mass
494.117274
SMILES
COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OCCCCCOC2=C(C=C(C(=C2)[N+](=O)[O-])C(=O)O)OC
InChI
InChI=1S/C21H22N2O12/c1-32-16-8-12(20(24)25)14(22(28)29)10-18(16)34-6-4-3-5-7-35-19-11-15(23(30)31)13(21(26)27)9-17(19)33-2/h8-11H,3-7H2,1-2H3,(H,24,25)(H,26,27)
InChIKey
JFXUZZZMAFFGDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
2
Molar refractivity
118.06
TPSA
197.8
LogP / Solubility
WLOGP
3.54
MLOGP
3.15
XLogP3
3.3
Consensus LogP
3.33
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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