CAS RN: 189347-40-8
4,4-DIFLUORO-1-(4-METHOXY-PHENYL)-BUTANE-1,3-DIONE
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.20250313 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS189347-40-8
- Purity/Analytical Methods: >99.0%
189347-40-8 / 4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
Basic Information
CAS
189347-40-8
Multi CAS
No
Molecular Formula
C11H10F2O3
Molecular Weight
228.190000
Exact Mass
228.059801
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C(F)F
InChI
InChI=1S/C11H10F2O3/c1-16-8-4-2-7(3-5-8)9(14)6-10(15)11(12)13/h2-5,11H,6H2,1H3
InChIKey
IHLFDMHYDXVXHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
52.95
TPSA
43.37
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.3
Consensus LogP
2.08
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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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