CAS RN: 956317-40-1
Hexahydro-6-hydroxy-1H-1,4-diazepine-1-carboxylic acid tert-butyl ester
- Product code: SSC-211143
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 |
956317-40-1 / tert-butyl 6-hydroxy-1,4-diazepane-1-carboxylate
Basic Information
CAS
956317-40-1
Multi CAS
No
Molecular Formula
C10H20N2O3
Molecular Weight
216.280000
Exact Mass
216.147393
InChI
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(13)7-12/h8,11,13H,4-7H2,1-3H3
InChIKey
GBVLDEOLVSGEJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.68
TPSA
61.8
LogP / Solubility
WLOGP
0.19
MLOGP
0.17
XLogP3
-0.2
Consensus LogP
0.05
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-3.91
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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