CAS RN: 2199-52-2
Ethyl2,5-dimethylpyrrole-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.20260201 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2199-52-2
- Purity/Analytical Methods: >99.0%
2199-52-2 / ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
Basic Information
CAS
2199-52-2
Multi CAS
No
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
SMILES
CCOC(=O)C1=C(NC(=C1)C)C
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
InChIKey
NOCOMGOGAJYTPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.22
TPSA
42.09
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.46
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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