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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
17351-22-3 / trans-diethyl (1R,2R)-cyclohexane-1,2-dicarboxylate
Basic Information
CAS
17351-22-3
Multi CAS
No
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
SMILES
CCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKey
ZTUZDYWYNQDJKR-NXEZZACHSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.71
TPSA
52.6
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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Trimethyl 1,2,4-Cyclohexanetricarboxylate (cis- and trans- mixture)
- CAS RN: 185855-30-5
- Product Code: SSC-086068
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