CAS RN: 109801-21-0
2-Cyclohexen-1-one, 2-fluoro-3-hydroxy-5,5-dimethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260218 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS109801-21-0
- Purity/Analytical Methods: >99.0%
109801-21-0 / 2-fluoro-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
2-fluoro-5,5-dimethyl-cyclohexane-1,3-dione
Basic Information
CAS
109801-21-0
Multi CAS
Yes
Molecular Formula
C8H11FO2
Molecular Weight
158.170000
Exact Mass
158.074308
SMILES
CC1(CC(=C(C(=O)C1)F)O)C
InChI
InChI=1S/C8H11FO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3
InChIKey
SSXSJDIBTYQRBP-UHFFFAOYSA-N
Synonyms
2-fluoro-5,5-dimethyl-cyclohexane-1,3-dione
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.78
TPSA
37.3
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.4
Consensus LogP
1.79
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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