CAS RN: 4462-55-9
3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl Chloride
- Product code: SSC-152658
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
4462-55-9 / 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
Basic Information
CAS
4462-55-9
Multi CAS
Yes
Molecular Formula
C11H6CL3NO2
Molecular Weight
290.500000
Exact Mass
288.946412
InChI
InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3
InChIKey
IZQGELJKDARDMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.88
TPSA
43.1
LogP / Solubility
WLOGP
4.34
MLOGP
3.83
XLogP3
4.2
Consensus LogP
4.12
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-1.41
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
