![CAS 681128-43-8 cyclobutanepropanoic acid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-3,3-difluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/681128-43-8.gif)
CAS RN: 681128-43-8
cyclobutanepropanoic acid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-3,3-difluoro-
- Product code: SSC-177823
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
681128-43-8 / 3-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
681128-43-8
Multi CAS
Yes
Molecular Formula
C12F2H19NO4
Molecular Weight
279.280000
Exact Mass
279.128214
InChI
InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8(9(16)17)4-7-5-12(13,14)6-7/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
FZKXCGBTNRNDOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.08
TPSA
75.63
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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