CAS RN: 222727-43-7
Cyclobutanecarboxylic acid, 1-amino-3-fluoro-, trans- (9CI)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251205 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS222727-43-7
- Purity/Analytical Methods: >99.0%
222727-43-7 / 1-amino-3-fluorocyclobutane-1-carboxylic acid
Basic Information
CAS
222727-43-7
Multi CAS
No
Molecular Formula
C5H8FNO2
Molecular Weight
133.120000
Exact Mass
133.053907
SMILES
C1C(CC1(C(=O)O)N)F
InChI
InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)
InChIKey
NTEDWGYJNHZKQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.68
TPSA
63.32
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.1
XLogP3
-2.6
Consensus LogP
-0.93
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very 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)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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