CAS RN: 2225-04-9
1,2-bis-(4-methoxycarbonyl-benzoyloxy)-ethane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250305 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2225-04-9
- Purity/Analytical Methods: >99.0%
2225-04-9 / 4-O-[2-(4-methoxycarbonylbenzoyl)oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
Basic Information
CAS
2225-04-9
Multi CAS
No
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C20H18O8/c1-25-17(21)13-3-7-15(8-4-13)19(23)27-11-12-28-20(24)16-9-5-14(6-10-16)18(22)26-2/h3-10H,11-12H2,1-2H3
InChIKey
KRKVDYWDEAVGOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
96.13
TPSA
105.2
LogP / Solubility
WLOGP
2.27
MLOGP
2.02
XLogP3
3
Consensus LogP
2.43
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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