CAS RN: 1234616-26-2
3-(3,3-Difluoro-cyclobuty…
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250722 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1234616-26-2
- Purity/Analytical Methods: >99.0%
1234616-26-2 / 3-(3,3-difluorocyclobutyl)-3-oxopropanenitrile
Basic Information
CAS
1234616-26-2
Multi CAS
No
Molecular Formula
C7H7F2NO
Molecular Weight
159.130000
Exact Mass
159.049570
SMILES
C1C(CC1(F)F)C(=O)CC#N
InChI
InChI=1S/C7H7F2NO/c8-7(9)3-5(4-7)6(11)1-2-10/h5H,1,3-4H2
InChIKey
XZOQNSZPBYTVMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
32.91
TPSA
40.86
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1
Consensus LogP
1.28
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.62
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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