CAS RN: 128073-42-7
3-Ethyl 2-Methyl 6-oxooctahydroisoquinoline-2,3(1H)-dicarboxylate
- Product code: SSC-035439
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
128073-42-7 / 3-O-ethyl 2-O-methyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
Basic Information
CAS
128073-42-7
Multi CAS
No
Molecular Formula
C14H21NO5
Molecular Weight
283.320000
Exact Mass
283.141973
SMILES
CCOC(=O)C1CC2CC(=O)CCC2CN1C(=O)OC
InChI
InChI=1S/C14H21NO5/c1-3-20-13(17)12-7-10-6-11(16)5-4-9(10)8-15(12)14(18)19-2/h9-10,12H,3-8H2,1-2H3
InChIKey
HAEQCUWBOVQMOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
69.99
TPSA
72.91
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
0.9
Consensus LogP
1.17
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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