CAS RN: 898405-01-1
3-(Boc-aMino)-3-(4-tetrahydrothiopyranyl)-1-propanol
- Product code: SSC-201932
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
898405-01-1 / tert-butyl N-[3-hydroxy-1-(thian-4-yl)propyl]carbamate
Basic Information
CAS
898405-01-1
Multi CAS
Yes
Molecular Formula
C13H25NO3S
Molecular Weight
275.410000
Exact Mass
275.155515
InChI
InChI=1S/C13H25NO3S/c1-13(2,3)17-12(16)14-11(4-7-15)10-5-8-18-9-6-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)
InChIKey
ODPBISPJJZSYOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.91
TPSA
58.56
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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