CAS RN: 912444-89-4
(E)-1-tert-Butyl 4-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
- Product code: SSC-204141
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 |
912444-89-4 / 1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
Basic Information
CAS
912444-89-4
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
InChI
InChI=1S/C14H23NO4/c1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4/h7H,5-6,8-10H2,1-4H3
InChIKey
OQQBVXIIESRTAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.76
TPSA
55.84
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.2
Consensus LogP
2.31
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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