CAS RN: 197774-66-6
ETHYL 4-PYRIDIN-4-YL-1H-PYRROLE-3-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.20250123 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS197774-66-6
- Purity/Analytical Methods: >99.0%
197774-66-6 / ethyl 4-pyridin-4-yl-1H-pyrrole-3-carboxylate
Basic Information
CAS
197774-66-6
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CCOC(=O)C1=CNC=C1C2=CC=NC=C2
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-14-7-10(11)9-3-5-13-6-4-9/h3-8,14H,2H2,1H3
InChIKey
JPDVHPANJIDEHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.98
TPSA
54.98
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.44
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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