![CAS 923177-94-0 6-(2,5-DIMETHYLTHIEN-3-YL)-3-METHYLISOXAZOLO[5,4-B]PYRIDINE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0489467.gif)
CAS RN: 923177-94-0
6-(2,5-DIMETHYLTHIEN-3-YL)-3-METHYLISOXAZOLO[5,4-B]PYRIDINE-4-CARBOXYLIC ACID
- Product code: SSC-205921
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
923177-94-0 / 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
Basic Information
CAS
923177-94-0
Multi CAS
No
Molecular Formula
C12H13CLN2O2
Molecular Weight
252.690000
Exact Mass
252.066555
InChI
InChI=1S/C12H13ClN2O2/c13-8-11(16)14-9-3-1-4-10(7-9)15-6-2-5-12(15)17/h1,3-4,7H,2,5-6,8H2,(H,14,16)
InChIKey
ZLKNMNXYMFJRNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.38
TPSA
49.41
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.1
Consensus LogP
1.62
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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