CAS RN: 749917-24-6
2-(3-Fluoro-4-iodophenyl)-2-methylmalonic acid diethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 25mg / 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINF915594
749917-24-6 / diethyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanedioate
Basic Information
CAS
749917-24-6
Multi CAS
No
Molecular Formula
C14FH16IO4
Molecular Weight
394.180000
Exact Mass
394.007730
InChI
InChI=1S/C14H16FIO4/c1-4-19-12(17)14(3,13(18)20-5-2)9-6-7-11(16)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKey
WJAXZUKSFUMXNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
79.74
TPSA
52.6
LogP / Solubility
WLOGP
2.81
MLOGP
2.5
XLogP3
3.7
Consensus LogP
3
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
