![CAS 864736-32-3 4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864736-32-3.gif)
CAS RN: 864736-32-3
4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid methyl ester
- Product code: SSC-195550
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
864736-32-3 / methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
Basic Information
CAS
864736-32-3
Multi CAS
No
Molecular Formula
C19H14CL2F3NO3
Molecular Weight
432.200000
Exact Mass
431.030283
InChI
InChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27-2)16-9-18(28-25-16,19(22,23)24)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3
InChIKey
QLEKSZJORBGUOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
98.95
TPSA
47.89
LogP / Solubility
WLOGP
5.67
MLOGP
5.02
XLogP3
5.7
Consensus LogP
5.46
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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