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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
99328-23-1 / bis(4-methoxycarbonylphenyl) benzene-1,4-dicarboxylate
Basic Information
CAS
99328-23-1
Multi CAS
No
Molecular Formula
C24H18O8
Molecular Weight
434.400000
Exact Mass
434.100168
InChI
InChI=1S/C24H18O8/c1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2/h3-14H,1-2H3
InChIKey
XLVVPIVANBPSAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
111.92
TPSA
105.2
LogP / Solubility
WLOGP
3.7
MLOGP
3.28
XLogP3
4.4
Consensus LogP
3.79
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.74
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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- CAS RN: 1528-53-6
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- Purity/Analytical method: >97.0%(GC)
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