CAS RN: 500025-30-9
3-(3-THIEN-3-YL-1,2,4-OXADIAZOL-5-YL)PROPANOIC ACID
- Product code: SSC-156320
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 | Shanghai | Inquiry |
500025-30-9 / 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
Basic Information
CAS
500025-30-9
Multi CAS
No
Molecular Formula
C9H8N2O3S
Molecular Weight
224.240000
Exact Mass
224.025563
InChI
InChI=1S/C9H8N2O3S/c12-8(13)2-1-7-10-9(11-14-7)6-3-4-15-5-6/h3-5H,1-2H2,(H,12,13)
InChIKey
VOHGDZLOSDQUFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.57
TPSA
76.22
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
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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