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CAS RN: 352616-19-4
4-Benzyl-1H-pyrrole-3-carboxylic acid ethyl ester
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.20260607 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS352616-19-4
- Purity/Analytical Methods: >99.0%
352616-19-4 / ethyl 4-benzyl-1H-pyrrole-3-carboxylate
Basic Information
CAS
352616-19-4
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-2-17-14(16)13-10-15-9-12(13)8-11-6-4-3-5-7-11/h3-7,9-10,15H,2,8H2,1H3
InChIKey
AJRXPNGFRGTIRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66
TPSA
42.09
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
3.7
Consensus LogP
2.98
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-2.14
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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![CAS 352637-44-6 6-BROMO-PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/352637-44-6(2).gif)
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