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CAS 5408-10-6 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-ETHYL ESTER molecular structure lightbox
CAS RN: 5408-10-6

3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-ETHYL ESTER

  • Product code: SSC-161619
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5408-10-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

5408-10-6 / 5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Standard CAS: 5408-10-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5408-10-6
Multi CAS
Yes
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
InChI
InChI=1S/C10H13NO4/c1-4-15-10(14)8-5(2)7(9(12)13)6(3)11-8/h11H,4H2,1-3H3,(H,12,13)
InChIKey
VZZQCXPDRSMKPM-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
3
H-bond donors
2
Molar refractivity
53.18
TPSA
79.39

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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