CAS RN: 179686-61-4
Tert-Butyl 5-Methyl-3-Oxo-1,4-Diazepane-1-Carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-080058
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 |
179686-61-4 / tert-butyl 5-methyl-3-oxo-1,4-diazepane-1-carboxylate
Basic Information
CAS
179686-61-4
Multi CAS
No
Molecular Formula
C11H20N2O3
Molecular Weight
228.290000
Exact Mass
228.147393
SMILES
CC1CCN(CC(=O)N1)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H20N2O3/c1-8-5-6-13(7-9(14)12-8)10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,14)
InChIKey
FLTMDHUNVKMYNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.03
TPSA
58.64
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
1
Consensus LogP
1.04
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-3.31
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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