CAS RN: 1431948-81-0
methyl 2,6-difluoro-4-vinylbenzoate, 97%(HPLC)
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.20250709 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM926697
1431948-81-0 / methyl 4-ethenyl-2,6-difluorobenzoate
Basic Information
CAS
1431948-81-0
Multi CAS
No
Molecular Formula
C10H8F2O2
Molecular Weight
198.170000
Exact Mass
198.049236
SMILES
COC(=O)C1=C(C=C(C=C1F)C=C)F
InChI
InChI=1S/C10H8F2O2/c1-3-6-4-7(11)9(8(12)5-6)10(13)14-2/h3-5H,1H2,2H3
InChIKey
CLJMDHAOXXLVAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.79
TPSA
26.3
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.7
Consensus LogP
2.4
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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