CAS RN: 844502-63-2
3-Ethyl 4-Methyl 2-Aminothiophene-3,4-dicarboxylate
- Product code: SSC-191942
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
844502-63-2 / 3-O-ethyl 4-O-methyl 2-aminothiophene-3,4-dicarboxylate
Basic Information
CAS
844502-63-2
Multi CAS
No
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
InChI
InChI=1S/C9H11NO4S/c1-3-14-9(12)6-5(8(11)13-2)4-15-7(6)10/h4H,3,10H2,1-2H3
InChIKey
JPILDOOERAALDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
56.03
TPSA
78.62
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.9
Consensus LogP
1.44
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
