CAS RN: 531508-32-4
methyl 2,2-difluoro-2H-1,3-benzodioxole-4-carboxylate
- Product code: SSC-160351
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 | Hong Kong | Inquiry |
531508-32-4 / methyl 2,2-difluoro-1,3-benzodioxole-4-carboxylate
Basic Information
CAS
531508-32-4
Multi CAS
No
Molecular Formula
C9F2H6O4
Molecular Weight
216.140000
Exact Mass
216.023415
InChI
InChI=1S/C9H6F2O4/c1-13-8(12)5-3-2-4-6-7(5)15-9(10,11)14-6/h2-4H,1H3
InChIKey
YOFVVETULGVRHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.98
TPSA
44.76
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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