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CAS RN: 1398113-33-1
Methyl 4-(trifluoroMethyl)-1H-pyrrole-2-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260213 | 100mg / 250mg / 500mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-050346
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 |
1398113-33-1 / methyl 4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
Basic Information
CAS
1398113-33-1
Multi CAS
No
Molecular Formula
C7H6F3NO2
Molecular Weight
193.120000
Exact Mass
193.035063
SMILES
COC(=O)C1=CC(=CN1)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2/c1-13-6(12)5-2-4(3-11-5)7(8,9)10/h2-3,11H,1H3
InChIKey
IBNQQPVXYXKOSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.13
TPSA
42.09
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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