CAS RN: 874774-41-1
2-Amino-3-bromo-5-(trifluoromethoxy)benzoic 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.20260524 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS874774-41-1
- Purity/Analytical Methods: >99.0%
874774-41-1 / 2-amino-3-bromo-5-(trifluoromethoxy)benzoic acid
Basic Information
CAS
874774-41-1
Multi CAS
No
Molecular Formula
BC8H5NO3Rf3
Molecular Weight
300.030000
Exact Mass
298.940490
InChI
InChI=1S/C8H5BrF3NO3/c9-5-2-3(16-8(10,11)12)1-4(6(5)13)7(14)15/h1-2H,13H2,(H,14,15)
InChIKey
QQAWRUJXYLTDOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.2
TPSA
72.55
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
3.2
Consensus LogP
2.72
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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