CAS RN: 4402-83-9
METHYL 3-(2,6-DICHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLATE
- Product code: SSC-152085
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 |
4402-83-9 / methyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
Basic Information
CAS
4402-83-9
Multi CAS
No
Molecular Formula
C12H9CL2NO3
Molecular Weight
286.110000
Exact Mass
284.995949
InChI
InChI=1S/C12H9Cl2NO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3
InChIKey
YPCASVCAZYPZOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.04
TPSA
52.33
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
3.5
Consensus LogP
3.51
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 4404-32-4
- Product Code: SSC-152107
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