![CAS 68119-29-9 2,2-Difluoro-5-methylbenzo[d][1,3]dioxole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/68119-29-9.gif)
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 |
68119-29-9 / 2,2-difluoro-5-methyl-1,3-benzodioxole
Basic Information
CAS
68119-29-9
Multi CAS
No
Molecular Formula
C8F2H6O2
Molecular Weight
172.130000
Exact Mass
172.033586
InChI
InChI=1S/C8H6F2O2/c1-5-2-3-6-7(4-5)12-8(9,10)11-6/h2-4H,1H3
InChIKey
QFRXRQJZRSSGQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
37.38
TPSA
18.46
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.9
Consensus LogP
2.42
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.13
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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