CAS RN: 17673-68-6
Dimethyl trans-4-Cyclohexene-1,2-dicarboxylate
- Product code: SSC-077353
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 | Beijing | Inquiry |
17673-68-6 / dimethyl (1R,2R)-cyclohex-4-ene-1,2-dicarboxylate
Basic Information
CAS
17673-68-6
Multi CAS
No
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
SMILES
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC
InChI
InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKey
DVVAGRMJGUQHLI-HTQZYQBOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.39
TPSA
52.6
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
1.1
Consensus LogP
0.94
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
