CAS RN: 2253105-08-5
tert-butyl ((3S,4R)-3-methoxypiperidin-4-yl)carbamate hemioxalate
- Product code: SSC-110149
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 |
2253105-08-5 / bis(tert-butyl N-(3-methoxypiperidin-4-yl)carbamate);oxalic acid
Basic Information
CAS
2253105-08-5
Multi CAS
No
Molecular Formula
C24H46N4O10
Molecular Weight
550.600000
Exact Mass
550.321394
SMILES
CC(C)(C)OC(=O)NC1CCNCC1OC.CC(C)(C)OC(=O)NC1CCNCC1OC.C(=O)(C(=O)O)O
InChI
InChI=1S/2C11H22N2O3.C2H2O4/c2*1-11(2,3)16-10(14)13-8-5-6-12-7-9(8)15-4;3-1(4)2(5)6/h2*8-9,12H,5-7H2,1-4H3,(H,13,14);(H,3,4)(H,5,6)/t2*8-,9+;/m00./s1
InChIKey
KBOMHWIBSAZVOI-FKXFVUDVSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
138.15
TPSA
193.78
LogP / Solubility
WLOGP
0.93
MLOGP
0.86
XLogP3
0.93
Consensus LogP
0.91
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.42
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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