![CAS 2031259-79-5 2-(tert-butyl) 4-methyl 2-azabicyclo[2.2.2]octane-2,4-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2031259-79-5.png)
CAS RN: 2031259-79-5
2-(tert-butyl) 4-methyl 2-azabicyclo[2.2.2]octane-2,4-dicarboxylate
- Product code: SSC-095653
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: >97%
- 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.
2031259-79-5 / 2-O-tert-butyl 4-O-methyl 2-azabicyclo[2.2.2]octane-2,4-dicarboxylate
Basic Information
CAS
2031259-79-5
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CC(C)(C)OC(=O)N1CC2(CCC1CC2)C(=O)OC
InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-9-14(11(16)18-4)7-5-10(15)6-8-14/h10H,5-9H2,1-4H3
InChIKey
RBUHRXSCCDWPPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
69.65
TPSA
55.84
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 2033040-64-9 1,3,2-Dioxaborolane, 2-benzo[c]phenanthren-2-yl-4,4,5,5-tetramethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2033040-64-9.png)