CAS RN: 1373029-10-7
Di-Tert-Butyl 6-Methylene-1,4-Diazepane-1,4-Dicarboxylate
- Product code: SSC-046770
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 |
1373029-10-7 / ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
Basic Information
CAS
1373029-10-7
Multi CAS
No
Molecular Formula
C16H28N2O4
Molecular Weight
312.400000
Exact Mass
312.204907
SMILES
CC(C)(C)OC(=O)N1CCN(CC(=C)C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H28N2O4/c1-12-10-17(13(19)21-15(2,3)4)8-9-18(11-12)14(20)22-16(5,6)7/h1,8-11H2,2-7H3
InChIKey
GZYVFRGOAGIHKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
84.75
TPSA
59.08
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
1.8
Consensus LogP
2.5
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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