CAS RN: 38588-64-6
1,3,5-BENZENETRICARBOXYLIC ACID DIMETHYL ESTER
- Product code: SSC-146226
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
38588-64-6 / 3,5-bis(methoxycarbonyl)benzoic acid
Basic Information
CAS
38588-64-6
Multi CAS
Yes
Molecular Formula
C11H10O6
Molecular Weight
238.190000
Exact Mass
238.047738
InChI
InChI=1S/C11H10O6/c1-16-10(14)7-3-6(9(12)13)4-8(5-7)11(15)17-2/h3-5H,1-2H3,(H,12,13)
InChIKey
OGZWRRQXMPHWIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.08
TPSA
89.9
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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