CAS RN: 72985-50-3
3-(Trifluoromethyl)isatoic anhydride
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.20260219 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS72985-50-3
- Purity/Analytical Methods: >99.0%
72985-50-3 / 8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione
Basic Information
CAS
72985-50-3
Multi CAS
No
Molecular Formula
C9F3H4NO3
Molecular Weight
231.130000
Exact Mass
231.014327
InChI
InChI=1S/C9H4F3NO3/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)16-7(4)14/h1-3H,(H,13,15)
InChIKey
FWLOMSMDWVUGDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.11
TPSA
63.07
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.9
Consensus LogP
1.57
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
