CAS RN: 1094619-74-5
2-Amino-4-trifluoromethyl-thiophene-3-carboxylic acid methyl ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-010843
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 | Beijing | Inquiry |
1094619-74-5 / methyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate
methyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate | 2-amino-4-trifluoromethyl-thiophene-3-carboxylic acid methyl ester | Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate
Basic Information
CAS
1094619-74-5
Multi CAS
No
Molecular Formula
C7H6F3NO2S
Molecular Weight
225.190000
Exact Mass
225.007134
SMILES
COC(=O)C1=C(SC=C1C(F)(F)F)N
InChI
InChI=1S/C7H6F3NO2S/c1-13-6(12)4-3(7(8,9)10)2-14-5(4)11/h2H,11H2,1H3
InChIKey
WJGAEDSTRCTZJP-UHFFFAOYSA-N
Synonyms
methyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate
2-amino-4-trifluoromethyl-thiophene-3-carboxylic acid methyl ester
Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate
MFCD08059078
2-Amino-4-(trifluoromethyl)thiophene-3-carboxylic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.07
TPSA
52.32
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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