CAS RN: 229178-74-9
2,6-Difluoro-3-iodobenzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-111507
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 3 In Stock | Shanghai | Inquiry |
229178-74-9 / 2,6-difluoro-3-iodobenzoic acid
Basic Information
CAS
229178-74-9
Multi CAS
No
Molecular Formula
C7H3F2IO2
Molecular Weight
284.000000
Exact Mass
283.914580
SMILES
C1=CC(=C(C(=C1F)C(=O)O)F)I
InChI
InChI=1S/C7H3F2IO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
LBYMGWJMJSYYKG-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
46.03
TPSA
37.3
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.84
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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