CAS RN: 1784386-41-9
1H-Azepine-1-carboxylic acid, 3-cyanohexahydro-, 1,1-dimethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250403 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-079121
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 |
1784386-41-9 / tert-butyl 3-cyanoazepane-1-carboxylate
Basic Information
CAS
1784386-41-9
Multi CAS
No
Molecular Formula
C12H20N2O2
Molecular Weight
224.300000
Exact Mass
224.152478
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)C#N
InChI
InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-5-4-6-10(8-13)9-14/h10H,4-7,9H2,1-3H3
InChIKey
QGYWDIMUFLWANK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.76
TPSA
53.33
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
1.7
Consensus LogP
2.16
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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