CAS RN: 748805-96-1
tert-butyl 6-Methylene-1,4-oxazepane-4-carboxylate
- Product code: SSC-184344
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 |
748805-96-1 / tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
Basic Information
CAS
748805-96-1
Multi CAS
No
Molecular Formula
C11H19NO3
Molecular Weight
213.270000
Exact Mass
213.136493
InChI
InChI=1S/C11H19NO3/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4/h1,5-8H2,2-4H3
InChIKey
UHNJPHHZWSDWHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.77
TPSA
38.77
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
0.8
Consensus LogP
1.4
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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