CAS RN: 1823484-09-8
4-BOC-6-CYANO-1,4-OXAZEPANE
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-083739
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 | Hong Kong | Inquiry |
1823484-09-8 / tert-butyl 6-cyano-1,4-oxazepane-4-carboxylate
Basic Information
CAS
1823484-09-8
Multi CAS
No
Molecular Formula
C11H18N2O3
Molecular Weight
226.270000
Exact Mass
226.131742
SMILES
CC(C)(C)OC(=O)N1CCOCC(C1)C#N
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-4-5-15-8-9(6-12)7-13/h9H,4-5,7-8H2,1-3H3
InChIKey
OKGJAFUVBANFPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.73
TPSA
62.56
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
0.5
Consensus LogP
1.04
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
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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