CAS RN: 1290117-11-1
3-AMino-5-broMo-4-fluorobenzoic 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.20251130 | 100mg / 250mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1290117-11-1
- Purity/Analytical Methods: >99.0%
1290117-11-1 / 3-amino-5-bromo-4-fluorobenzoic acid
Basic Information
CAS
1290117-11-1
Multi CAS
No
Molecular Formula
C7H5BrFNO2
Molecular Weight
234.020000
Exact Mass
232.948770
SMILES
C1=C(C=C(C(=C1N)F)Br)C(=O)O
InChI
InChI=1S/C7H5BrFNO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,10H2,(H,11,12)
InChIKey
GLQFRAJMWXKZMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.47
TPSA
63.32
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.82
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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