CAS RN: 217816-54-1
3-bromo-2-fluoro-6-iodobenzoicacid
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.20250808 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS217816-54-1
- Purity/Analytical Methods: >99.0%
217816-54-1 / 3-bromo-2-fluoro-6-iodobenzoic acid
Basic Information
CAS
217816-54-1
Multi CAS
No
Molecular Formula
C7H3BrFIO2
Molecular Weight
344.900000
Exact Mass
343.834520
SMILES
C1=CC(=C(C(=C1Br)F)C(=O)O)I
InChI
InChI=1S/C7H3BrFIO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,(H,11,12)
InChIKey
KKBOVNFQMMIFRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.78
TPSA
37.3
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
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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