CAS RN: 257928-26-0
1,2-Benzisoxazole,4,5,6,7-tetrahydro-3-methoxy-(9CI)
- Product code: SSC-122324
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 |
257928-26-0 / 3-methoxy-4,5,6,7-tetrahydro-1,2-benzoxazole
Basic Information
CAS
257928-26-0
Multi CAS
No
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
SMILES
COC1=NOC2=C1CCCC2
InChI
InChI=1S/C8H11NO2/c1-10-8-6-4-2-3-5-7(6)11-9-8/h2-5H2,1H3
InChIKey
KEIBJAULWJXGAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.7
TPSA
35.26
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.61
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-2.55
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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