CAS RN: 868755-60-6
ETHYL 1-METHYL-5-THIEN-2-YL-1H-PYRAZOLE-3-CARBOXYLATE
- Product code: SSC-196195
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 |
868755-60-6 / ethyl 1-methyl-5-thiophen-2-ylpyrazole-3-carboxylate
Basic Information
CAS
868755-60-6
Multi CAS
No
Molecular Formula
C11H12N2O2S
Molecular Weight
236.290000
Exact Mass
236.061949
InChI
InChI=1S/C11H12N2O2S/c1-3-15-11(14)8-7-9(13(2)12-8)10-5-4-6-16-10/h4-7H,3H2,1-2H3
InChIKey
KIYMTNJEKXVPSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
62.48
TPSA
44.12
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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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