CAS RN: 170229-04-6
TERT-BUTYL 4,4-BIS(2-HYDROXYETHYL)PIPERIDINE-1-CARBOXYLATE
- Product code: SSC-074827
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 | Beijing | Inquiry |
170229-04-6 / tert-butyl 4,4-bis(2-hydroxyethyl)piperidine-1-carboxylate
Basic Information
CAS
170229-04-6
Multi CAS
No
Molecular Formula
C14H27NO4
Molecular Weight
273.370000
Exact Mass
273.194008
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(CCO)CCO
InChI
InChI=1S/C14H27NO4/c1-13(2,3)19-12(18)15-8-4-14(5-9-15,6-10-16)7-11-17/h16-17H,4-11H2,1-3H3
InChIKey
VESIUBGFANGJAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.88
TPSA
70
LogP / Solubility
WLOGP
1.77
MLOGP
1.57
XLogP3
1.1
Consensus LogP
1.48
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
