CAS RN: 50266-60-9
2-PROPENOIC ACID, 3-(3-THIENYL)-, ETHYL ESTER
- Product code: SSC-156691
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
50266-60-9 / ethyl (E)-3-thiophen-3-ylprop-2-enoate
Basic Information
CAS
50266-60-9
Multi CAS
Yes
Molecular Formula
C9H10O2S
Molecular Weight
182.240000
Exact Mass
182.040151
InChI
InChI=1S/C9H10O2S/c1-2-11-9(10)4-3-8-5-6-12-7-8/h3-7H,2H2,1H3/b4-3+
InChIKey
JVKOMXUTXGBJFC-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.99
TPSA
26.3
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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