CAS RN: 350989-57-0
2-AMINO-4-(4-CHLORO-PHENYL)-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-141814
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
350989-57-0 / methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
Basic Information
CAS
350989-57-0
Multi CAS
No
Molecular Formula
C13H12CLNO2S
Molecular Weight
281.760000
Exact Mass
281.027728
InChI
InChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
InChIKey
YDTXFIUCMWUHLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.25
TPSA
52.32
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
4.3
Consensus LogP
3.79
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 350996-90-6 2-AMINO-4,5,6,7,8,9-HEXAHYDRO-CYCLOOCTA[B]-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/350996-90-6.gif)
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