![CAS 1403766-90-4 3-fluoro-1-[(propan-2-yloxy)carbonyl]cyclobutane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403766-90-4.gif)
CAS RN: 1403766-90-4
3-fluoro-1-[(propan-2-yloxy)carbonyl]cyclobutane-1-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260120 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1403766-90-4
- Purity/Analytical Methods: >99.0%
1403766-90-4 / 3-fluoro-1-propan-2-yloxycarbonylcyclobutane-1-carboxylic acid
Basic Information
CAS
1403766-90-4
Multi CAS
No
Molecular Formula
C9H13FO4
Molecular Weight
204.200000
Exact Mass
204.079787
SMILES
CC(C)OC(=O)C1(CC(C1)F)C(=O)O
InChI
InChI=1S/C9H13FO4/c1-5(2)14-8(13)9(7(11)12)3-6(10)4-9/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKey
MAEAPDROKKEFAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.43
TPSA
63.6
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.4
Consensus LogP
1.18
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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