CAS RN: 271-95-4
1,2-Benzisoxazole
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-125865
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: 25g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 25g | ≥96% | 0 Out of Stock | Shenzhen | Inquiry |
271-95-4 / 1,2-benzoxazole
Basic Information
CAS
271-95-4
Multi CAS
No
Molecular Formula
C7H5NO
Molecular Weight
119.120000
Exact Mass
119.037114
SMILES
C1=CC=C2C(=C1)C=NO2
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey
KTZQTRPPVKQPFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
34.01
TPSA
26.03
LogP / Solubility
WLOGP
1.83
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
