CAS RN: 50870-31-0
Benzoic acid, 2,4-bis(trifluoroMethyl)-, Methyl ester
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.20250729 | 1g / 5g / 25g / 100g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS50870-31-0
- Purity/Analytical Methods: >99.0%
50870-31-0 / methyl 2,4-bis(trifluoromethyl)benzoate
Basic Information
CAS
50870-31-0
Multi CAS
No
Molecular Formula
C10F6H6O2
Molecular Weight
272.140000
Exact Mass
272.027198
InChI
InChI=1S/C10H6F6O2/c1-18-8(17)6-3-2-5(9(11,12)13)4-7(6)10(14,15)16/h2-4H,1H3
InChIKey
UGGIYQMLYGKWNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.79
TPSA
26.3
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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