![CAS 2129647-31-8 tert-butyl 1,1-difluoro-5-azaspiro[2.3]hexane-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2129647-31-8.png)
CAS RN: 2129647-31-8
tert-butyl 1,1-difluoro-5-azaspiro[2.3]hexane-5-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2129647-31-8
- Purity/Analytical Methods: >99.0%
2129647-31-8 / tert-butyl 2,2-difluoro-5-azaspiro[2.3]hexane-5-carboxylate
Basic Information
CAS
2129647-31-8
Multi CAS
No
Molecular Formula
C10H15F2NO2
Molecular Weight
219.230000
Exact Mass
219.107085
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC2(F)F
InChI
InChI=1S/C10H15F2NO2/c1-8(2,3)15-7(14)13-5-9(6-13)4-10(9,11)12/h4-6H2,1-3H3
InChIKey
AFOLBYXEJDSMHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.8
TPSA
29.54
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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