CAS RN: 189331-34-8
methyl 5-(difluoromethyl)thiophene-2-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-088470
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 | Shenzhen | Inquiry |
189331-34-8 / methyl 5-(difluoromethyl)thiophene-2-carboxylate
Basic Information
CAS
189331-34-8
Multi CAS
No
Molecular Formula
C7H6F2O2S
Molecular Weight
192.190000
Exact Mass
192.005657
SMILES
COC(=O)C1=CC=C(S1)C(F)F
InChI
InChI=1S/C7H6F2O2S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3,6H,1H3
InChIKey
XDSSBKAZAWFHPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.62
TPSA
26.3
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.14
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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