CAS RN: 1427195-21-8
2-Fluoro-5-iodo-4-methyl-benzoic acid methyl ester
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-053553
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1427195-21-8 / methyl 2-fluoro-5-iodo-4-methylbenzoate
Basic Information
CAS
1427195-21-8
Multi CAS
No
Molecular Formula
C9H8FIO2
Molecular Weight
294.060000
Exact Mass
293.955310
SMILES
CC1=CC(=C(C=C1I)C(=O)OC)F
InChI
InChI=1S/C9H8FIO2/c1-5-3-7(10)6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKey
FTRYNGLCYMHWKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.19
TPSA
26.3
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.72
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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