CAS RN: 123587-00-8
Dimethyl (2-(2-Fluorophenyl)-2-Oxoethyl)Phosphonate(WXC02597)
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.20251229 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS123587-00-8
- Purity/Analytical Methods: >99.0%
123587-00-8 / 2-dimethoxyphosphoryl-1-(2-fluorophenyl)ethanone
Basic Information
CAS
123587-00-8
Multi CAS
No
Molecular Formula
C10H12FO4P
Molecular Weight
246.170000
Exact Mass
246.045724
SMILES
COP(=O)(CC(=O)C1=CC=CC=C1F)OC
InChI
InChI=1S/C10H12FO4P/c1-14-16(13,15-2)7-10(12)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3
InChIKey
ZSEBUGQVRKZURV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
57.22
TPSA
52.6
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
1
Consensus LogP
1.9
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.45
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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