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 | Beijing | Inquiry |
82419-29-2 / 7,8-difluoro-3,4-dihydro-2H-1,4-benzoxazine
Basic Information
CAS
82419-29-2
Multi CAS
No
Molecular Formula
C8F2H7NO
Molecular Weight
171.140000
Exact Mass
171.049570
InChI
InChI=1S/C8H7F2NO/c9-5-1-2-6-8(7(5)10)12-4-3-11-6/h1-2,11H,3-4H2
InChIKey
PZPVTXOFDWKYDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.34
TPSA
21.26
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.51
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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