CAS RN: 479090-49-8
Methyl 2,5-difluoro-4-iodo-3-Methylbenzoate
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.20250608 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS479090-49-8
- Purity/Analytical Methods: >99.0%
479090-49-8 / methyl 2,5-difluoro-4-iodo-3-methylbenzoate
Basic Information
CAS
479090-49-8
Multi CAS
Yes
Molecular Formula
C9F2H7IO2
Molecular Weight
312.050000
Exact Mass
311.945880
InChI
InChI=1S/C9H7F2IO2/c1-4-7(11)5(9(13)14-2)3-6(10)8(4)12/h3H,1-2H3
InChIKey
MMIBPPYLNMFCIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.15
TPSA
26.3
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
3
Consensus LogP
2.67
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.73
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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