CAS RN: 268734-40-3
1,2-Benzisoxazol-3-amine,6,7-difluoro-(9CI)
- Product code: SSC-125244
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 | Shenzhen | Inquiry |
268734-40-3 / 6,7-difluoro-1,2-benzoxazol-3-amine
Basic Information
CAS
268734-40-3
Multi CAS
No
Molecular Formula
C7H4F2N2O
Molecular Weight
170.120000
Exact Mass
170.029169
SMILES
C1=CC(=C(C2=C1C(=NO2)N)F)F
InChI
InChI=1S/C7H4F2N2O/c8-4-2-1-3-6(5(4)9)12-11-7(3)10/h1-2H,(H2,10,11)
InChIKey
UKRBIPMDAGJHSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.34
TPSA
52.05
LogP / Solubility
WLOGP
1.69
MLOGP
1.48
XLogP3
1.6
Consensus LogP
1.59
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
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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- CAS RN: 268734-42-5
- Product Code: starshine_CAS268734-42-5
- Purity/Analytical method: >99.0%
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