CAS RN: 1823257-61-9
2-(1-(tert-butoxycarbonyl)-3,3-difluoro-1,2,3,6-tetrahydropyridin-4-yl)acetic acid
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.20250507 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1823257-61-9
- Purity/Analytical Methods: >99.0%
1823257-61-9 / 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridin-4-yl]acetic acid
Basic Information
CAS
1823257-61-9
Multi CAS
No
Molecular Formula
C12H17F2NO4
Molecular Weight
277.260000
Exact Mass
277.112564
SMILES
CC(C)(C)OC(=O)N1CC=C(C(C1)(F)F)CC(=O)O
InChI
InChI=1S/C12H17F2NO4/c1-11(2,3)19-10(18)15-5-4-8(6-9(16)17)12(13,14)7-15/h4H,5-7H2,1-3H3,(H,16,17)
InChIKey
OKSUYZSMBQHYFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.09
TPSA
66.84
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
1
Consensus LogP
1.76
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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