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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
454701-66-7 / tert-butyl N-(3-thiomorpholin-4-ylpropyl)carbamate
Basic Information
CAS
454701-66-7
Multi CAS
Yes
Molecular Formula
C12H24N2O2S
Molecular Weight
260.400000
Exact Mass
260.155849
InChI
InChI=1S/C12H24N2O2S/c1-12(2,3)16-11(15)13-5-4-6-14-7-9-17-10-8-14/h4-10H2,1-3H3,(H,13,15)
InChIKey
QVZMLMSBIIYLTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.62
TPSA
41.57
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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