CAS RN: 99281-88-6
compound with trifluoro-acetic acid
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.20251217 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS99281-88-6
- Purity/Analytical Methods: >99.0%
99281-88-6 / methyl 4-aminobut-2-enoate;2,2,2-trifluoroacetic acid
Basic Information
CAS
99281-88-6
Multi CAS
Yes
Molecular Formula
C7F3H10NO4
Molecular Weight
229.150000
Exact Mass
229.056192
InChI
InChI=1S/C5H9NO2.C2HF3O2/c1-8-5(7)3-2-4-6;3-2(4,5)1(6)7/h2-3H,4,6H2,1H3;(H,6,7)/b3-2+;
InChIKey
QOPUSJRSVLGGIR-SQQVDAMQSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.9
TPSA
89.62
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
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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