CAS RN: 871819-39-5
1H-Pyrrole-2-acetic acid, 3-(methoxycarbonyl)-1-methyl-, methyl 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.20260214 | 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS871819-39-5
- Purity/Analytical Methods: >99.0%
871819-39-5 / methyl 2-(2-methoxy-2-oxoethyl)-1-methylpyrrole-3-carboxylate
Basic Information
CAS
871819-39-5
Multi CAS
No
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
InChI
InChI=1S/C10H13NO4/c1-11-5-4-7(10(13)15-3)8(11)6-9(12)14-2/h4-5H,6H2,1-3H3
InChIKey
CLBGCMDZUUDOBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
52.47
TPSA
57.53
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.3
Consensus LogP
0.43
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.63
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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