CAS RN: 315683-17-1
2-AMINO-4-(4-ISOPROPYL-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-136968
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 |
315683-17-1 / ethyl 2-amino-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
Basic Information
CAS
315683-17-1
Multi CAS
No
Molecular Formula
C16H19NO2S
Molecular Weight
289.400000
Exact Mass
289.113650
InChI
InChI=1S/C16H19NO2S/c1-4-19-16(18)14-13(9-20-15(14)17)12-7-5-11(6-8-12)10(2)3/h5-10H,4,17H2,1-3H3
InChIKey
AVVSSBPDKUXIQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.21
TPSA
52.32
LogP / Solubility
WLOGP
4.3
MLOGP
3.79
XLogP3
4.8
Consensus LogP
4.3
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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