CAS RN: 1105191-39-6
5-(1,3-Benzodioxol-5-yl)-3-(chloromethyl)isoxazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-011557
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 |
1105191-39-6 / 5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)isoxazole | 5-(benzo[d][1,3]dioxol-5-yl)-3-(chloromethyl)isoxazole | 5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
Basic Information
CAS
1105191-39-6
Multi CAS
No
Molecular Formula
C11H8ClNO3
Molecular Weight
237.640000
Exact Mass
237.019271
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC(=NO3)CCl
InChI
InChI=1S/C11H8ClNO3/c12-5-8-4-10(16-13-8)7-1-2-9-11(3-7)15-6-14-9/h1-4H,5-6H2
InChIKey
NFTRXUPBQLRUCT-UHFFFAOYSA-N
Synonyms
5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)isoxazole
5-(benzo[d][1,3]dioxol-5-yl)-3-(chloromethyl)isoxazole
5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
MFCD11986428
5-(2H-1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.62
TPSA
44.49
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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