![CAS 37040-43-0 3-[2-NITRO-4-(TRIFLUOROMETHYL)ANILINO]PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/37040-43-0.gif)
CAS RN: 37040-43-0
3-[2-NITRO-4-(TRIFLUOROMETHYL)ANILINO]PROPANOIC ACID
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.20260225 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS37040-43-0
- Purity/Analytical Methods: >99.0%
37040-43-0 / 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
Basic Information
CAS
37040-43-0
Multi CAS
Yes
Molecular Formula
C10F3H9N2O4
Molecular Weight
278.180000
Exact Mass
278.051441
InChI
InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
InChIKey
FRTPACJKQFUDEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.84
TPSA
92.47
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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