![CAS 864725-62-2 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864725-62-2.gif)
CAS RN: 864725-62-2
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid
- Product code: SSC-195547
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 0.25g, 1g, 10g, 25g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 1g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
864725-62-2 / 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
Basic Information
CAS
864725-62-2
Multi CAS
No
Molecular Formula
C18H12CL2F3NO3
Molecular Weight
418.200000
Exact Mass
417.014633
InChI
InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
InChIKey
KBWVSPGZOPXKRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.57
TPSA
58.89
LogP / Solubility
WLOGP
5.58
MLOGP
4.94
XLogP3
5.4
Consensus LogP
5.31
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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