![CAS 878465-81-7 3-METHYL-6-[2-(TRIFLUOROMETHYL)PHENYL]ISOXAZOLO[5,4-B]PYRIDINE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1409152.gif)
CAS RN: 878465-81-7
3-METHYL-6-[2-(TRIFLUOROMETHYL)PHENYL]ISOXAZOLO[5,4-B]PYRIDINE-4-CARBOXYLIC ACID
- Product code: SSC-198188
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 |
878465-81-7 / 3-(phenylsulfanylmethyl)furan-2-carboxylic acid
Basic Information
CAS
878465-81-7
Multi CAS
Yes
Molecular Formula
C12H10O3S
Molecular Weight
234.270000
Exact Mass
234.035065
InChI
InChI=1S/C12H10O3S/c13-12(14)11-9(6-7-15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKey
YCGOMTXSMKAZBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.67
TPSA
50.44
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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)
-1.83
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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