CAS RN: 78543-08-5
Diethyl (4-amino-3-fluorophenyl)methylmalonate
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.20260425 | 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND915580
78543-08-5 / diethyl 2-(4-amino-3-fluorophenyl)-2-methylpropanedioate
Basic Information
CAS
78543-08-5
Multi CAS
Yes
Molecular Formula
C14FH18NO4
Molecular Weight
283.290000
Exact Mass
283.121986
InChI
InChI=1S/C14H18FNO4/c1-4-19-12(17)14(3,13(18)20-5-2)9-6-7-11(16)10(15)8-9/h6-8H,4-5,16H2,1-3H3
InChIKey
AXSSLCGWLSGEET-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
5
H-bond donors
1
Molar refractivity
71.43
TPSA
78.62
LogP / Solubility
WLOGP
1.79
MLOGP
1.59
XLogP3
2.3
Consensus LogP
1.89
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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