CAS RN: 2167889-81-6
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-piperidine-1-carboxylate
- Product code: SSC-104141
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2167889-81-6 / tert-butyl 4-(hydroxymethyl)-2,2-dimethylpiperidine-1-carboxylate
Basic Information
CAS
2167889-81-6
Multi CAS
No
Molecular Formula
C13H25NO3
Molecular Weight
243.340000
Exact Mass
243.183444
SMILES
CC1(CC(CCN1C(=O)OC(C)(C)C)CO)C
InChI
InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-7-6-10(9-15)8-13(14,4)5/h10,15H,6-9H2,1-5H3
InChIKey
PLCXFFSINOVROL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.83
TPSA
49.77
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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