CAS RN: 52831-11-5
Trimethyl 1,3,5-Cyclohexanetricarboxylate (cis- and trans- mixture)
- Product code: SSC-159976
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 | Shanghai | Inquiry |
52831-11-5 / trimethyl cyclohexane-1,3,5-tricarboxylate
Basic Information
CAS
52831-11-5
Multi CAS
No
Molecular Formula
C12H18O6
Molecular Weight
258.270000
Exact Mass
258.110338
InChI
InChI=1S/C12H18O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h7-9H,4-6H2,1-3H3
InChIKey
ZZNOMLSSCRBRJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
60.37
TPSA
78.9
LogP / Solubility
WLOGP
0.54
MLOGP
0.48
XLogP3
0.6
Consensus LogP
0.54
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
