CAS RN: 872319-66-9
ETHYL 3-AMINO-5-(3,4-DIMETHOXYPHENYL)THIOPHENE-2-CARBOXYLATE
- Product code: SSC-196964
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 |
872319-66-9 / ethyl 3-amino-5-(3,4-dimethoxyphenyl)thiophene-2-carboxylate
Basic Information
CAS
872319-66-9
Multi CAS
No
Molecular Formula
C15H17NO4S
Molecular Weight
307.400000
Exact Mass
307.087829
InChI
InChI=1S/C15H17NO4S/c1-4-20-15(17)14-10(16)8-13(21-14)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3
InChIKey
UMXKBFPCBWUFFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
83.23
TPSA
70.78
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.6
Consensus LogP
3.2
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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