CAS RN: 1017798-34-3
tert-Butyl 3-sulfanylpiperidin-1-carboxylate
- Product code: SSC-002810
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 | Hong Kong | Inquiry |
1017798-34-3 / tert-butyl 3-sulfanylpiperidine-1-carboxylate
tert-butyl 3-sulfanylpiperidine-1-carboxylate | 1-N-Boc-3-Mercaptopiperidine | MFCD10566038
Basic Information
CAS
1017798-34-3
Multi CAS
Yes
Molecular Formula
C10H19NO2S
Molecular Weight
217.330000
Exact Mass
217.113650
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)S
InChI
InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-6-4-5-8(14)7-11/h8,14H,4-7H2,1-3H3
InChIKey
NVDQWJTWJOLALV-UHFFFAOYSA-N
Synonyms
tert-butyl 3-sulfanylpiperidine-1-carboxylate
1-N-Boc-3-Mercaptopiperidine
MFCD10566038
1-BOC-3-MERCAPTOPIPERIDINE
tert-Butyl 3-mercaptopiperidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.82
TPSA
29.54
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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